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(3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide

C20H22Cl2N2O3S — CID 1456805

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3Cl)C2)cc1Cl
InChIInChI=1S/C20H22Cl2N2O3S/c1-14-8-9-17(11-19(14)22)28(26,27)24-10-4-6-16(13-24)20(25)23-12-15-5-2-3-7-18(15)21/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyZNKSBHNLBJHTKD-INIZCTEOSA-N
MW441.38 g/mol
LogP4.02
Rot. Bonds5

About (3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide

(3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 1456805) has the molecular formula C20H22Cl2N2O3S and a molecular weight of 441.38 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
PubChem CID1456805
Molecular FormulaC20H22Cl2N2O3S
Molecular Weight441.38 g/mol
Exact Mass440.07
IUPAC Name(3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3Cl)C2)cc1Cl
InChIInChI=1S/C20H22Cl2N2O3S/c1-14-8-9-17(11-19(14)22)28(26,27)24-10-4-6-16(13-24)20(25)23-12-15-5-2-3-7-18(15)21/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyZNKSBHNLBJHTKD-INIZCTEOSA-N
XLogP4.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide (CID 1456805) is (3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3Cl)C2)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is ZNKSBHNLBJHTKD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3S/c1-14-8-9-17(11-19(14)22)28(26,27)24-10-4-6-16(13-24)20(25)23-12-15-5-2-3-7-18(15)21/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,23,25)/t16-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 441.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 1456805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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