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

C22H28N2O3S — CID 92641457

IUPAC(3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3C)C2)cc1
InChIInChI=1S/C22H28N2O3S/c1-3-18-10-12-21(13-11-18)23-22(25)19-9-6-14-24(15-19)28(26,27)16-20-8-5-4-7-17(20)2/h4-5,7-8,10-13,19H,3,6,9,14-16H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyGOVJBVWTUQVXFE-IBGZPJMESA-N
MW400.54 g/mol
LogP3.74
Rot. Bonds6

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

(3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 92641457) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID92641457
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3C)C2)cc1
InChIInChI=1S/C22H28N2O3S/c1-3-18-10-12-21(13-11-18)23-22(25)19-9-6-14-24(15-19)28(26,27)16-20-8-5-4-7-17(20)2/h4-5,7-8,10-13,19H,3,6,9,14-16H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyGOVJBVWTUQVXFE-IBGZPJMESA-N
XLogP3.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.74
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
N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50808871
(3R)-N-(4-ethylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447063
(3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641413
(3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641489
1-[(4-chlorophenyl)methylsulfonyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 50810963
(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
1-(benzenesulfonyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 3153019
(3S)-1-(benzenesulfonyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 7283911
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 92641729

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide (CID 92641457) is (3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide is CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3C)C2)cc1.
What is the InChIKey of (3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is GOVJBVWTUQVXFE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-3-18-10-12-21(13-11-18)23-22(25)19-9-6-14-24(15-19)28(26,27)16-20-8-5-4-7-17(20)2/h4-5,7-8,10-13,19H,3,6,9,14-16H2,1-2H3,(H,23,25)/t19-/m0/s1.
What are the key properties of (3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
(3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92641457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).