(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

C21H26N2O4S — CID 95088115

IUPAC(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)CCCN(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C21H26N2O4S/c1-21(20(24)22-15-17-9-11-18(27-2)12-10-17)13-6-14-23(16-21)28(25,26)19-7-4-3-5-8-19/h3-5,7-12H,6,13-16H2,1-2H3,(H,22,24)/t21-/m0/s1
InChIKeyZLQWRPWJNIWJTL-NRFANRHFSA-N
MW402.52 g/mol
LogP2.80
Rot. Bonds6

About (3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 95088115) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID95088115
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)CCCN(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C21H26N2O4S/c1-21(20(24)22-15-17-9-11-18(27-2)12-10-17)13-6-14-23(16-21)28(25,26)19-7-4-3-5-8-19/h3-5,7-12H,6,13-16H2,1-2H3,(H,22,24)/t21-/m0/s1
InChIKeyZLQWRPWJNIWJTL-NRFANRHFSA-N
XLogP2.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117443
(3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071366
(3R)-N-[(3-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088219
1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117428
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide
CID 93071370
(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088364
(3R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088130
(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088155
1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117500
(3R)-N-benzyl-1-(4-cyclohexylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088349
(3S)-N-benzyl-1-(4-cyclohexylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088348
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071376

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 95088115) is (3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is COc1ccc(CNC(=O)[C@@]2(C)CCCN(S(=O)(=O)c3ccccc3)C2)cc1.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is ZLQWRPWJNIWJTL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-21(20(24)22-15-17-9-11-18(27-2)12-10-17)13-6-14-23(16-21)28(25,26)19-7-4-3-5-8-19/h3-5,7-12H,6,13-16H2,1-2H3,(H,22,24)/t21-/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95088115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).