(3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide

C21H22N4O6S — CID 92708460

IUPAC(3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)cc1
InChIInChI=1S/C21H22N4O6S/c1-13(26)22-15-4-6-16(7-5-15)23-20(27)14-3-2-10-25(12-14)32(29,30)17-8-9-18-19(11-17)31-21(28)24-18/h4-9,11,14H,2-3,10,12H2,1H3,(H,22,26)(H,23,27)(H,24,28)/t14-/m0/s1
InChIKeyGXGSURWFFNBWQI-AWEZNQCLSA-N
MW458.50 g/mol
LogP2.12
Rot. Bonds5

About (3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide

(3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 92708460) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is (3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID92708460
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name(3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)cc1
InChIInChI=1S/C21H22N4O6S/c1-13(26)22-15-4-6-16(7-5-15)23-20(27)14-3-2-10-25(12-14)32(29,30)17-8-9-18-19(11-17)31-21(28)24-18/h4-9,11,14H,2-3,10,12H2,1H3,(H,22,26)(H,23,27)(H,24,28)/t14-/m0/s1
InChIKeyGXGSURWFFNBWQI-AWEZNQCLSA-N
XLogP2.12
TPSA141.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92708414
(3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92708415
N-(3,5-dimethylphenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 20949360
(3S)-N-(4-methylcyclohexyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92708441
6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 20866159
(3S)-N-(4-acetamidophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1081635
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
N-(4-acetamidophenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254979
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
(3S)-N-(3-acetamidophenyl)-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 38764457
(3R)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 40639334
1-(4-acetamidophenyl)sulfonyl-N-(cyclohexylmethyl)piperidine-3-carboxamide
CID 58702055

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide (CID 92708460) is (3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide is CC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)cc1.
What is the InChIKey of (3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is GXGSURWFFNBWQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-13(26)22-15-4-6-16(7-5-15)23-20(27)14-3-2-10-25(12-14)32(29,30)17-8-9-18-19(11-17)31-21(28)24-18/h4-9,11,14H,2-3,10,12H2,1H3,(H,22,26)(H,23,27)(H,24,28)/t14-/m0/s1.
What are the key properties of (3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?
(3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 458.50 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92708460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).