(3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide

C22H28N2O3S — CID 92641413

IUPAC(3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3C)C2)c1
InChIInChI=1S/C22H28N2O3S/c1-16-11-17(2)13-21(12-16)23-22(25)19-9-6-10-24(14-19)28(26,27)15-20-8-5-4-7-18(20)3/h4-5,7-8,11-13,19H,6,9-10,14-15H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyFSKVGWCQUQNBKF-IBGZPJMESA-N
MW400.54 g/mol
LogP3.79
Rot. Bonds5

About (3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide

(3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 92641413) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID92641413
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3C)C2)c1
InChIInChI=1S/C22H28N2O3S/c1-16-11-17(2)13-21(12-16)23-22(25)19-9-6-10-24(14-19)28(26,27)15-20-8-5-4-7-18(20)3/h4-5,7-8,11-13,19H,6,9-10,14-15H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyFSKVGWCQUQNBKF-IBGZPJMESA-N
XLogP3.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.79
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
1-[(2-methylphenyl)methylsulfonyl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 66485434
(3R)-N-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641424
(3R)-N-(2,4-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641406
(3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641457
N-(2,4-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50808701
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641487
N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50808871
(3R)-N-(5-chloro-2-methylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641466
(3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641489
(3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641443
(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-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide (CID 92641413) is (3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide is Cc1cc(C)cc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3C)C2)c1.
What is the InChIKey of (3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is FSKVGWCQUQNBKF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16-11-17(2)13-21(12-16)23-22(25)19-9-6-10-24(14-19)28(26,27)15-20-8-5-4-7-18(20)3/h4-5,7-8,11-13,19H,6,9-10,14-15H2,1-3H3,(H,23,25)/t19-/m0/s1.
What are the key properties of (3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
(3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92641413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).