1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

C27H36N2O4S — CID 53117428

IUPAC1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2(C)CCCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)C2)cc1
InChIInChI=1S/C27H36N2O4S/c1-27(26(30)28-19-21-9-13-24(33-2)14-10-21)17-6-18-29(20-27)34(31,32)25-15-11-23(12-16-25)22-7-4-3-5-8-22/h9-16,22H,3-8,17-20H2,1-2H3,(H,28,30)
InChIKeyPTSAMTQJMQCQJI-UHFFFAOYSA-N
MW484.66 g/mol
LogP4.85
Rot. Bonds7

About 1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 53117428) has the molecular formula C27H36N2O4S and a molecular weight of 484.66 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID53117428
Molecular FormulaC27H36N2O4S
Molecular Weight484.66 g/mol
Exact Mass484.24
IUPAC Name1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2(C)CCCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)C2)cc1
InChIInChI=1S/C27H36N2O4S/c1-27(26(30)28-19-21-9-13-24(33-2)14-10-21)17-6-18-29(20-27)34(31,32)25-15-11-23(12-16-25)22-7-4-3-5-8-22/h9-16,22H,3-8,17-20H2,1-2H3,(H,28,30)
InChIKeyPTSAMTQJMQCQJI-UHFFFAOYSA-N
XLogP4.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.66
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-benzyl-1-(4-cyclohexylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088348
(3R)-N-benzyl-1-(4-cyclohexylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088349
(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088115
(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
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide
CID 93071370
(3R)-1-(4-cyclohexylphenyl)sulfonyl-3-methyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95088178
N-[(4-methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117443
(3R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088130
1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53011247
1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117500
(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088364

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 53117428) is 1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is COc1ccc(CNC(=O)C2(C)CCCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)C2)cc1.
What is the InChIKey of 1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is PTSAMTQJMQCQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4S/c1-27(26(30)28-19-21-9-13-24(33-2)14-10-21)17-6-18-29(20-27)34(31,32)25-15-11-23(12-16-25)22-7-4-3-5-8-22/h9-16,22H,3-8,17-20H2,1-2H3,(H,28,30).
What are the key properties of 1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 484.66 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 53117428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).