(2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide

C19H27ClN2O3S — CID 71460267

IUPAC(2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)NC1CCCCC1
InChIInChI=1S/C19H27ClN2O3S/c1-14-16(20)10-6-11-17(14)26(24,25)22-13-7-12-19(22,2)18(23)21-15-8-4-3-5-9-15/h6,10-11,15H,3-5,7-9,12-13H2,1-2H3,(H,21,23)/t19-/m0/s1
InChIKeyWRMNTMIZEUMXFM-IBGZPJMESA-N
MW398.96 g/mol
LogP3.64
Rot. Bonds4

About (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide

(2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide (PubChem CID 71460267) has the molecular formula C19H27ClN2O3S and a molecular weight of 398.96 g/mol. Its IUPAC name is (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide
PubChem CID71460267
Molecular FormulaC19H27ClN2O3S
Molecular Weight398.96 g/mol
Exact Mass398.14
IUPAC Name(2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)NC1CCCCC1
InChIInChI=1S/C19H27ClN2O3S/c1-14-16(20)10-6-11-17(14)26(24,25)22-13-7-12-19(22,2)18(23)21-15-8-4-3-5-9-15/h6,10-11,15H,3-5,7-9,12-13H2,1-2H3,(H,21,23)/t19-/m0/s1
InChIKeyWRMNTMIZEUMXFM-IBGZPJMESA-N
XLogP3.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide (CID 71460267) is (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide is Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)NC1CCCCC1.
What is the InChIKey of (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide?
The InChIKey is WRMNTMIZEUMXFM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H27ClN2O3S/c1-14-16(20)10-6-11-17(14)26(24,25)22-13-7-12-19(22,2)18(23)21-15-8-4-3-5-9-15/h6,10-11,15H,3-5,7-9,12-13H2,1-2H3,(H,21,23)/t19-/m0/s1.
What are the key properties of (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide?
(2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide has a molecular weight of 398.96 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71460267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).