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

C20H23ClN2O3S — CID 92641688

IUPAC(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1
InChIInChI=1S/C20H23ClN2O3S/c1-15-5-2-9-19(11-15)22-20(24)17-7-4-10-23(13-17)27(25,26)14-16-6-3-8-18(21)12-16/h2-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyLRJBOYLUHCTKMT-KRWDZBQOSA-N
MW406.94 g/mol
LogP3.83
Rot. Bonds5

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

(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide (PubChem CID 92641688) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
PubChem CID92641688
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1
InChIInChI=1S/C20H23ClN2O3S/c1-15-5-2-9-19(11-15)22-20(24)17-7-4-10-23(13-17)27(25,26)14-16-6-3-8-18(21)12-16/h2-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyLRJBOYLUHCTKMT-KRWDZBQOSA-N
XLogP3.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chlorophenyl)methylsulfonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 50808955
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92641782
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 92641729
(3S)-N-(3-chlorophenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641906
(3R)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447048
(3S)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447046
(3S)-1-[(4-fluorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92642100
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 100507734
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 92641787
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641651
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92641652
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641650

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide (CID 92641688) is (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide is Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1.
What is the InChIKey of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide?
The InChIKey is LRJBOYLUHCTKMT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-15-5-2-9-19(11-15)22-20(24)17-7-4-10-23(13-17)27(25,26)14-16-6-3-8-18(21)12-16/h2-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide?
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide has a molecular weight of 406.94 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 92641688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).