(3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide

C26H27ClN2O4S — CID 92641505

IUPAC(3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)C1
InChIInChI=1S/C26H27ClN2O4S/c1-19-8-5-6-9-21(19)18-34(31,32)29-15-7-10-20(17-29)26(30)28-24-16-22(27)13-14-25(24)33-23-11-3-2-4-12-23/h2-6,8-9,11-14,16,20H,7,10,15,17-18H2,1H3,(H,28,30)/t20-/m0/s1
InChIKeyRRDUSQJKQZRQRO-FQEVSTJZSA-N
MW499.03 g/mol
LogP5.62
Rot. Bonds7

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

(3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 92641505) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is (3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID92641505
Molecular FormulaC26H27ClN2O4S
Molecular Weight499.03 g/mol
Exact Mass498.14
IUPAC Name(3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)C1
InChIInChI=1S/C26H27ClN2O4S/c1-19-8-5-6-9-21(19)18-34(31,32)29-15-7-10-20(17-29)26(30)28-24-16-22(27)13-14-25(24)33-23-11-3-2-4-12-23/h2-6,8-9,11-14,16,20H,7,10,15,17-18H2,1H3,(H,28,30)/t20-/m0/s1
InChIKeyRRDUSQJKQZRQRO-FQEVSTJZSA-N
XLogP5.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(5-chloro-2-methylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641466
(3R)-N-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641424
(3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641443
(3S)-1-(benzenesulfonyl)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]piperidine-3-carboxamide
CID 100662079
(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
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641571
(3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641413
1-[(2-methylphenyl)methylsulfonyl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 66485434
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 92641578
N-(5-chloro-2-phenoxyphenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43924914
(3S)-N-(4-methylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641405

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide (CID 92641505) is (3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide is Cc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)C1.
What is the InChIKey of (3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is RRDUSQJKQZRQRO-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c1-19-8-5-6-9-21(19)18-34(31,32)29-15-7-10-20(17-29)26(30)28-24-16-22(27)13-14-25(24)33-23-11-3-2-4-12-23/h2-6,8-9,11-14,16,20H,7,10,15,17-18H2,1H3,(H,28,30)/t20-/m0/s1.
What are the key properties of (3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
(3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide has a molecular weight of 499.03 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92641505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).