(3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C21H25N3O4S — CID 30156119

IUPAC(3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCC(=O)Nc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H25N3O4S/c1-15-9-11-18(12-10-15)29(27,28)24-13-5-6-17(14-24)21(26)23-20-8-4-3-7-19(20)22-16(2)25/h3-4,7-12,17H,5-6,13-14H2,1-2H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyRPNQNWOOJSVNAN-KRWDZBQOSA-N
MW415.52 g/mol
LogP2.99
Rot. Bonds5

About (3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 30156119) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is (3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID30156119
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name(3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCC(=O)Nc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H25N3O4S/c1-15-9-11-18(12-10-15)29(27,28)24-13-5-6-17(14-24)21(26)23-20-8-4-3-7-19(20)22-16(2)25/h3-4,7-12,17H,5-6,13-14H2,1-2H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyRPNQNWOOJSVNAN-KRWDZBQOSA-N
XLogP2.99
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119422310
(3R)-1-(4-methylphenyl)sulfonyl-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 1078452
(3R)-N-(2-ethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1075960
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
N-(3-acetamido-2-methylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 24673336
(3R)-N-[2-(cyclohexylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156380
(3R)-1-(4-bromophenyl)sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 41302252
(3S)-1-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 7371815
(3S)-1-(4-bromophenyl)sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 41302253
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
(3R)-1-(4-methylphenyl)sulfonyl-N-quinolin-4-ylpiperidine-3-carboxamide
CID 1455613
N-[2-(butan-2-ylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133167979

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 30156119) is (3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is CC(=O)Nc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is RPNQNWOOJSVNAN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-15-9-11-18(12-10-15)29(27,28)24-13-5-6-17(14-24)21(26)23-20-8-4-3-7-19(20)22-16(2)25/h3-4,7-12,17H,5-6,13-14H2,1-2H3,(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of (3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 30156119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).