4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide

C13H16ClFN2O3S — CID 79179813

IUPAC4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide
SMILESCC1CN(C(=O)c2cc(S(N)(=O)=O)c(F)cc2Cl)CC1C
InChIInChI=1S/C13H16ClFN2O3S/c1-7-5-17(6-8(7)2)13(18)9-3-12(21(16,19)20)11(15)4-10(9)14/h3-4,7-8H,5-6H2,1-2H3,(H2,16,19,20)
InChIKeyJTLKPKRULVKLTO-UHFFFAOYSA-N
MW334.80 g/mol
LogP1.85
Rot. Bonds2

About 4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide

4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide (PubChem CID 79179813) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is 4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide
PubChem CID79179813
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC Name4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide
SMILESCC1CN(C(=O)c2cc(S(N)(=O)=O)c(F)cc2Cl)CC1C
InChIInChI=1S/C13H16ClFN2O3S/c1-7-5-17(6-8(7)2)13(18)9-3-12(21(16,19)20)11(15)4-10(9)14/h3-4,7-8H,5-6H2,1-2H3,(H2,16,19,20)
InChIKeyJTLKPKRULVKLTO-UHFFFAOYSA-N
XLogP1.85
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103541001
5-chloro-3-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide
CID 79179811
3-(3,4-dimethylpyrrolidine-1-carbonyl)-2,5-difluorobenzenesulfonamide
CID 79179822
(2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 29056304
2-chloro-N-(2,2-dimethylcyclopropyl)-4-fluoro-5-sulfamoylbenzamide
CID 65387287
2,4-dichloro-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 60634969
2-chloro-4-fluoro-N-pentan-2-yl-5-sulfamoylbenzamide
CID 65373984
(5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79188191
3-(3,4-dimethylpyrrolidine-1-carbonyl)-4-methylbenzenesulfonamide
CID 79036562
3-(3,4-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide
CID 79186833
(4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 176730179
[(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide
CID 125173276

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide?
The IUPAC name of 4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide (CID 79179813) is 4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide is CC1CN(C(=O)c2cc(S(N)(=O)=O)c(F)cc2Cl)CC1C.
What is the InChIKey of 4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide?
The InChIKey is JTLKPKRULVKLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c1-7-5-17(6-8(7)2)13(18)9-3-12(21(16,19)20)11(15)4-10(9)14/h3-4,7-8H,5-6H2,1-2H3,(H2,16,19,20).
What are the key properties of 4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide?
4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide has a molecular weight of 334.80 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 79179813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).