(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide

C20H23ClN2O3S2 — CID 92641615

IUPAC(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
SMILESCSc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1
InChIInChI=1S/C20H23ClN2O3S2/c1-27-18-9-4-8-17(12-18)22-20(24)15-7-5-11-23(13-15)28(25,26)14-16-6-2-3-10-19(16)21/h2-4,6,8-10,12,15H,5,7,11,13-14H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyQVRZHKWPQFZHFQ-HNNXBMFYSA-N
MW439.00 g/mol
LogP4.24
Rot. Bonds6

About (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide

(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide (PubChem CID 92641615) has the molecular formula C20H23ClN2O3S2 and a molecular weight of 439.00 g/mol. Its IUPAC name is (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
PubChem CID92641615
Molecular FormulaC20H23ClN2O3S2
Molecular Weight439.00 g/mol
Exact Mass438.08
IUPAC Name(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
SMILESCSc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1
InChIInChI=1S/C20H23ClN2O3S2/c1-27-18-9-4-8-17(12-18)22-20(24)15-7-5-11-23(13-15)28(25,26)14-16-6-2-3-10-19(16)21/h2-4,6,8-10,12,15H,5,7,11,13-14H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyQVRZHKWPQFZHFQ-HNNXBMFYSA-N
XLogP4.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methylsulfonyl]-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 50809028
(3R)-N-(3-acetylphenyl)-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641632
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92641782
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92641636
(3S)-N-(3-methylsulfanylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258371
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 92641545
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 92641578
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 92641554
(3S)-1-(4-bromophenyl)sulfonyl-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 1243346
(3R)-N-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641424
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-cyclohexylpiperidine-3-carboxamide
CID 92641525
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-cyclohexylpiperidine-3-carboxamide
CID 92641524

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide (CID 92641615) is (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide is CSc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1.
What is the InChIKey of (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
The InChIKey is QVRZHKWPQFZHFQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S2/c1-27-18-9-4-8-17(12-18)22-20(24)15-7-5-11-23(13-15)28(25,26)14-16-6-2-3-10-19(16)21/h2-4,6,8-10,12,15H,5,7,11,13-14H2,1H3,(H,22,24)/t15-/m0/s1.
What are the key properties of (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide has a molecular weight of 439.00 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 92641615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).