3-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide

C18H19ClN2O3S — CID 2214845

IUPAC3-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
SMILESO=C(c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCCC1
InChIInChI=1S/C18H19ClN2O3S/c19-16-4-3-5-17(12-16)25(23,24)20-13-14-6-8-15(9-7-14)18(22)21-10-1-2-11-21/h3-9,12,20H,1-2,10-11,13H2
InChIKeyZGDLYYSRXDDQDA-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.05
Rot. Bonds5

About 3-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide

3-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide (PubChem CID 2214845) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 3-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
PubChem CID2214845
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name3-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
SMILESO=C(c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCCC1
InChIInChI=1S/C18H19ClN2O3S/c19-16-4-3-5-17(12-16)25(23,24)20-13-14-6-8-15(9-7-14)18(22)21-10-1-2-11-21/h3-9,12,20H,1-2,10-11,13H2
InChIKeyZGDLYYSRXDDQDA-UHFFFAOYSA-N
XLogP3.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Isomerase, glucose
CID 1151718
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]benzamide
CID 130431459
4-[4-(2-Chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide
CID 155937511
N-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]methyl]-2-methylbenzamide
CID 155522855
N-[[4-[[(3-chlorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-fluorobenzamide
CID 155529361
4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide
CID 155562807
1-N-[(2S)-1-[(2S)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide
CID 168290746
3-chloro-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 984480
3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 984858
1-[4-(4-Chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone
CID 2474213
2-(4-chlorobenzyl)benzo[d]isothiazol-3(2H)-one 1,1-dioxide
CID 917551
3-chloro-N-(4-((2R,6S)-2,6-dimethylmorpholine-4-carbonyl)benzyl)benzenesulfonamide
CID 984483

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide (CID 2214845) is 3-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide is O=C(c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCCC1.
What is the InChIKey of 3-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is ZGDLYYSRXDDQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c19-16-4-3-5-17(12-16)25(23,24)20-13-14-6-8-15(9-7-14)18(22)21-10-1-2-11-21/h3-9,12,20H,1-2,10-11,13H2.
What are the key properties of 3-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
3-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 378.88 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 2214845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).