(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide

C23H29ClN2O3S — CID 92641829

IUPAC(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C23H29ClN2O3S/c1-18(12-13-19-7-3-2-4-8-19)25-23(27)21-10-6-14-26(16-21)30(28,29)17-20-9-5-11-22(24)15-20/h2-5,7-9,11,15,18,21H,6,10,12-14,16-17H2,1H3,(H,25,27)/t18-,21-/m1/s1
InChIKeyOSCFFHORTNZFJV-WIYYLYMNSA-N
MW449.02 g/mol
LogP4.02
Rot. Bonds8

About (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide

(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide (PubChem CID 92641829) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
PubChem CID92641829
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Name(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C23H29ClN2O3S/c1-18(12-13-19-7-3-2-4-8-19)25-23(27)21-10-6-14-26(16-21)30(28,29)17-20-9-5-11-22(24)15-20/h2-5,7-9,11,15,18,21H,6,10,12-14,16-17H2,1H3,(H,25,27)/t18-,21-/m1/s1
InChIKeyOSCFFHORTNZFJV-WIYYLYMNSA-N
XLogP4.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92641652
(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 93476471
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 124561555
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641650
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641651
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 92641774
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide
CID 125078836
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopentylpiperidine-3-carboxamide
CID 92641664
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide
CID 125063260
1-[(3-chlorophenyl)methylsulfonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 50808955
1-benzylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 29204152

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide (CID 92641829) is (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide is C[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1.
What is the InChIKey of (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide?
The InChIKey is OSCFFHORTNZFJV-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-18(12-13-19-7-3-2-4-8-19)25-23(27)21-10-6-14-26(16-21)30(28,29)17-20-9-5-11-22(24)15-20/h2-5,7-9,11,15,18,21H,6,10,12-14,16-17H2,1H3,(H,25,27)/t18-,21-/m1/s1.
What are the key properties of (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide?
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide has a molecular weight of 449.02 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92641829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).