(3S)-1-[(4-chloro-2-methylphenyl)methyl]-N-methylpyrrolidine-3-sulfonamide

C13H19ClN2O2S — CID 99855669

IUPAC(3S)-1-[(4-chloro-2-methylphenyl)methyl]-N-methylpyrrolidine-3-sulfonamide
SMILESCNS(=O)(=O)[C@H]1CCN(Cc2ccc(Cl)cc2C)C1
InChIInChI=1S/C13H19ClN2O2S/c1-10-7-12(14)4-3-11(10)8-16-6-5-13(9-16)19(17,18)15-2/h3-4,7,13,15H,5-6,8-9H2,1-2H3/t13-/m0/s1
InChIKeyGDEPCNLHLWDOLJ-ZDUSSCGKSA-N
MW302.83 g/mol
LogP1.77
Rot. Bonds4

About (3S)-1-[(4-chloro-2-methylphenyl)methyl]-N-methylpyrrolidine-3-sulfonamide

(3S)-1-[(4-chloro-2-methylphenyl)methyl]-N-methylpyrrolidine-3-sulfonamide (PubChem CID 99855669) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is (3S)-1-[(4-chloro-2-methylphenyl)methyl]-N-methylpyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name(3S)-1-[(4-chloro-2-methylphenyl)methyl]-N-methylpyrrolidine-3-sulfonamide
PubChem CID99855669
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name(3S)-1-[(4-chloro-2-methylphenyl)methyl]-N-methylpyrrolidine-3-sulfonamide
SMILESCNS(=O)(=O)[C@H]1CCN(Cc2ccc(Cl)cc2C)C1
InChIInChI=1S/C13H19ClN2O2S/c1-10-7-12(14)4-3-11(10)8-16-6-5-13(9-16)19(17,18)15-2/h3-4,7,13,15H,5-6,8-9H2,1-2H3/t13-/m0/s1
InChIKeyGDEPCNLHLWDOLJ-ZDUSSCGKSA-N
XLogP1.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-N-[3-(pyrrolidin-1-yl)propyl]methanesulfonamide
CID 10543484
2-[(3-Chlorophenyl)methylazaniumyl]ethanesulfonate
CID 72200945
2-[4-[1-(4-Chlorophenyl)ethyl]piperazin-1-yl]ethanesulfonamide
CID 72115464
N-[2-[2-(4-chlorophenyl)pyrrolidin-1-yl]ethyl]methanesulfonamide
CID 75370041
3-[4-[1-(4-Chlorophenyl)ethyl]piperazin-1-yl]propane-1-sulfonamide
CID 75374970
1-[(3-Chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane
CID 118742667
(2-((Pyrrolidine-1-sulfonyl)methyl)phenyl)methanamine hydrochloride
CID 71757230
(2-((Pyrrolidin-1-ylsulfonyl)methyl)phenyl)methanamine
CID 29768108
N-{[1-(3-chloro-4-fluorobenzyl)pyrrolidin-3-yl]methyl}ethanesulfonamide
CID 56751589
5-chloro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-1-amine
CID 75497169
N-[2-[(3-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide
CID 91659514
(3S)-1-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrrolidine-3-sulfonamide
CID 97155308

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-chloro-2-methylphenyl)methyl]-N-methylpyrrolidine-3-sulfonamide?
The IUPAC name of (3S)-1-[(4-chloro-2-methylphenyl)methyl]-N-methylpyrrolidine-3-sulfonamide (CID 99855669) is (3S)-1-[(4-chloro-2-methylphenyl)methyl]-N-methylpyrrolidine-3-sulfonamide.
What is the SMILES notation for (3S)-1-[(4-chloro-2-methylphenyl)methyl]-N-methylpyrrolidine-3-sulfonamide?
The canonical SMILES for (3S)-1-[(4-chloro-2-methylphenyl)methyl]-N-methylpyrrolidine-3-sulfonamide is CNS(=O)(=O)[C@H]1CCN(Cc2ccc(Cl)cc2C)C1.
What is the InChIKey of (3S)-1-[(4-chloro-2-methylphenyl)methyl]-N-methylpyrrolidine-3-sulfonamide?
The InChIKey is GDEPCNLHLWDOLJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-10-7-12(14)4-3-11(10)8-16-6-5-13(9-16)19(17,18)15-2/h3-4,7,13,15H,5-6,8-9H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-1-[(4-chloro-2-methylphenyl)methyl]-N-methylpyrrolidine-3-sulfonamide?
(3S)-1-[(4-chloro-2-methylphenyl)methyl]-N-methylpyrrolidine-3-sulfonamide has a molecular weight of 302.83 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-chloro-2-methylphenyl)methyl]-N-methylpyrrolidine-3-sulfonamide is sourced from PubChem (CID 99855669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).