(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide

C27H34N4O5S — CID 93013562

IUPAC(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C27H34N4O5S/c1-19(32)28-22-13-15-23(16-14-22)37(35,36)31-17-7-10-21(18-31)27(34)30-25-12-6-5-11-24(25)29-26(33)20-8-3-2-4-9-20/h2-4,8-9,13-16,21,24-25H,5-7,10-12,17-18H2,1H3,(H,28,32)(H,29,33)(H,30,34)/t21-,24+,25+/m0/s1
InChIKeyBSLFYUFDIMAMFA-FTBPSBKWSA-N
MW526.66 g/mol
LogP2.90
Rot. Bonds7

About (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide

(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide (PubChem CID 93013562) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide
PubChem CID93013562
Molecular FormulaC27H34N4O5S
Molecular Weight526.66 g/mol
Exact Mass526.22
IUPAC Name(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C27H34N4O5S/c1-19(32)28-22-13-15-23(16-14-22)37(35,36)31-17-7-10-21(18-31)27(34)30-25-12-6-5-11-24(25)29-26(33)20-8-3-2-4-9-20/h2-4,8-9,13-16,21,24-25H,5-7,10-12,17-18H2,1H3,(H,28,32)(H,29,33)(H,30,34)/t21-,24+,25+/m0/s1
InChIKeyBSLFYUFDIMAMFA-FTBPSBKWSA-N
XLogP2.90
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R)-2-benzamidocyclohexyl]-1-(benzenesulfonyl)piperidine-4-carboxamide
CID 51071212
N-[(3S)-1-(4-acetamidophenyl)sulfonylpiperidin-3-yl]cyclohexanecarboxamide
CID 58656229
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
1-(4-bromophenyl)sulfonyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
CID 51071388
N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide
CID 51070997
(3S)-N-(3-acetamidophenyl)-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 38764457
N-[4-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 41009001
1-(4-acetamidophenyl)sulfonyl-N-(cyclohexylmethyl)piperidine-3-carboxamide
CID 58702055
(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
CID 124771216
(3R)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
CID 124771217
(3S)-N-(4-acetamidophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1081635
(3R)-1-(4-acetamidophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 41009115

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide (CID 93013562) is (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3ccccc3)C2)cc1.
What is the InChIKey of (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide?
The InChIKey is BSLFYUFDIMAMFA-FTBPSBKWSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-19(32)28-22-13-15-23(16-14-22)37(35,36)31-17-7-10-21(18-31)27(34)30-25-12-6-5-11-24(25)29-26(33)20-8-3-2-4-9-20/h2-4,8-9,13-16,21,24-25H,5-7,10-12,17-18H2,1H3,(H,28,32)(H,29,33)(H,30,34)/t21-,24+,25+/m0/s1.
What are the key properties of (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide?
(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide has a molecular weight of 526.66 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide is sourced from PubChem (CID 93013562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).