(3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide

C30H38N2O3S — CID 92641489

IUPAC(3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1
InChIInChI=1S/C30H38N2O3S/c1-21-5-2-3-6-26(21)20-36(34,35)32-12-4-7-25(19-32)29(33)31-28-10-8-27(9-11-28)30-16-22-13-23(17-30)15-24(14-22)18-30/h2-3,5-6,8-11,22-25H,4,7,12-20H2,1H3,(H,31,33)/t22?,23?,24?,25-,30?/m0/s1
InChIKeyAKVJWCXMOPJCDE-FVOFJTEKSA-N
MW506.71 g/mol
LogP5.64
Rot. Bonds6

About (3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide

(3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 92641489) has the molecular formula C30H38N2O3S and a molecular weight of 506.71 g/mol. Its IUPAC name is (3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID92641489
Molecular FormulaC30H38N2O3S
Molecular Weight506.71 g/mol
Exact Mass506.26
IUPAC Name(3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1
InChIInChI=1S/C30H38N2O3S/c1-21-5-2-3-6-26(21)20-36(34,35)32-12-4-7-25(19-32)29(33)31-28-10-8-27(9-11-28)30-16-22-13-23(17-30)15-24(14-22)18-30/h2-3,5-6,8-11,22-25H,4,7,12-20H2,1H3,(H,31,33)/t22?,23?,24?,25-,30?/m0/s1
InChIKeyAKVJWCXMOPJCDE-FVOFJTEKSA-N
XLogP5.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.71
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(4-methylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641405
(3R)-N-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641424
(3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641457
(3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641413
N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50808871
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641487
1-[(2-methylphenyl)methylsulfonyl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 66485434
(3R)-N-(2,4-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641406
N-(2,4-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50808701
N-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189440
(3R)-N-(5-chloro-2-methylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641466
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 92641545

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide (CID 92641489) is (3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide is Cc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1.
What is the InChIKey of (3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is AKVJWCXMOPJCDE-FVOFJTEKSA-N. The full InChI is InChI=1S/C30H38N2O3S/c1-21-5-2-3-6-26(21)20-36(34,35)32-12-4-7-25(19-32)29(33)31-28-10-8-27(9-11-28)30-16-22-13-23(17-30)15-24(14-22)18-30/h2-3,5-6,8-11,22-25H,4,7,12-20H2,1H3,(H,31,33)/t22?,23?,24?,25-,30?/m0/s1.
What are the key properties of (3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
(3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide has a molecular weight of 506.71 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92641489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).