| CAS Number | 1013753-99-5 |
| Catalog Number | AG0004BQ(AGN-PC-0WNGW2) |
| Chemical Name | (2S)-2-{[1-(benzenesulfonyl)piperidin-4-yl]formamido}-N-[(2-methoxyphenyl)methyl]propanamide |
| IUPAC Name | 1-(benzenesulfonyl)-N-[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide |
| InChI | InChI=1S/C23H29N3O5S/c1-17(22(27)24-16-19-8-6-7-11-21(19)31-2)25-23(28)18-12-14-26(15-13-18)32(29,30)20-9-4-3-5-10-20/h3-11,17-18H,12-16H2,1-2H3,(H,24,27)(H,25,28) |
| InChI Key | RCWXKFCEGKXUIN-UHFFFAOYSA-N |
| MDL Number | MFCD30470656 |
| Molecular Formula | C23H29N3O5S |
| Molecular Weight | 459.5585 |
| SMILES | COC1=C(CNC([C@@H](NC(C2CCN(S(C3=CC=CC=C3)(=O)=O)CC2)=O)C)=O)C=CC=C1 |
| Synonyms | 1013753-99-5,
BC-1382,
(S)-N-(1-((2-Methoxybenzyl)amino)-1-oxopropan-2-yl)-1-(phenylsulfonyl)piperidine-4-carboxamide,
KS-000006AV,
MFCD30470656,
SB19192,
AS-35275,
N-{(1S)-2-[(2-Methoxybenzyl)amino]-1-methyl-2-oxoethyl}-1-(phenylsulfonyl)-4-piperidinecarboxamide,
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| Complexity | 724 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 459.183g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 459.561g/mol |
| Monoisotopic Mass | 459.183g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 113A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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