| CAS Number | 1228779-96-1 |
| Catalog Number | AG000JNE(AGN-PC-0WAMBS) |
| Chemical Name | 3-Nitro-4-((tetrahydro-2h-pyran-4-yl)methylamino)benzenesulfonamide |
| IUPAC Name | 3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide |
| InChI | InChI=1S/C12H17N3O5S/c13-21(18,19)10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2,(H2,13,18,19) |
| InChI Key | HNQRHNYBVWICKB-UHFFFAOYSA-N |
| MDL Number | MFCD28142285 |
| Molecular Formula | C12H17N3O5S |
| Molecular Weight | 315.3455 |
| SMILES | O=S(C1=CC=C(NCC2CCOCC2)C([N+]([O-])=O)=C1)(N)=O |
| Synonyms | 1228779-96-1,
3-Nitro-4-(((tetrahydro-2H-pyran-4-yl)methyl)amino)benzenesulfonamide,
3-nitro-4-((tetrahydro-2H-pyran-4-yl)methylamino)benzenesulfonamide,
3-nitro-4-[(oxan-4-ylmethyl)amino]benzene-1-sulfonamide,
3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]Benzenesulfonamide,
THP-sulfonamide,
SCHEMBL523815,
HNQRHNYBVWICKB-UHFFFAOYSA-N,
BCP15140,
MFCD28142285,
ZINC88267596,
AKOS025396108,
DS-8523,
SB17744,
KS-0000066R,
AK173680,
CS-0010860,
FT-0700759,
Benzenesulfonamide, 3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]-,
ACN-050745,
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| Complexity | 453 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 315.089g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 315.344g/mol |
| Monoisotopic Mass | 315.089g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 136A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number