3-(3,4-dimethylpyrrolidine-1-carbonyl)-2,5-difluorobenzenesulfonamide

C13H16F2N2O3S — CID 79179822

IUPAC3-(3,4-dimethylpyrrolidine-1-carbonyl)-2,5-difluorobenzenesulfonamide
SMILESCC1CN(C(=O)c2cc(F)cc(S(N)(=O)=O)c2F)CC1C
InChIInChI=1S/C13H16F2N2O3S/c1-7-5-17(6-8(7)2)13(18)10-3-9(14)4-11(12(10)15)21(16,19)20/h3-4,7-8H,5-6H2,1-2H3,(H2,16,19,20)
InChIKeySFMUEDRKMFKJOT-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.34
Rot. Bonds2

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

3-(3,4-dimethylpyrrolidine-1-carbonyl)-2,5-difluorobenzenesulfonamide (PubChem CID 79179822) has the molecular formula C13H16F2N2O3S and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-(3,4-dimethylpyrrolidine-1-carbonyl)-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(3,4-dimethylpyrrolidine-1-carbonyl)-2,5-difluorobenzenesulfonamide
PubChem CID79179822
Molecular FormulaC13H16F2N2O3S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC Name3-(3,4-dimethylpyrrolidine-1-carbonyl)-2,5-difluorobenzenesulfonamide
SMILESCC1CN(C(=O)c2cc(F)cc(S(N)(=O)=O)c2F)CC1C
InChIInChI=1S/C13H16F2N2O3S/c1-7-5-17(6-8(7)2)13(18)10-3-9(14)4-11(12(10)15)21(16,19)20/h3-4,7-8H,5-6H2,1-2H3,(H2,16,19,20)
InChIKeySFMUEDRKMFKJOT-UHFFFAOYSA-N
XLogP1.34
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide
CID 79179811
4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide
CID 79179813
2-bromo-5-fluoro-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 63933947
2-bromo-5-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 63929752
3-(3,4-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide
CID 79186833
N-cyclopropyl-2,5-difluoro-N-methyl-3-sulfamoylbenzamide
CID 65373323
3-(3,4-dimethylpyrrolidine-1-carbonyl)-4-methylbenzenesulfonamide
CID 79036562
N-(cyclobutylmethyl)-2,5-difluoro-N-methyl-3-sulfamoylbenzamide
CID 65389043
4-fluoro-2-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60876018
N-(1-cyclopropylethyl)-2,5-difluoro-3-sulfamoylbenzamide
CID 65386252
3-(azepane-1-carbonyl)-5-bromo-2-fluorobenzenesulfonamide
CID 65375980
(3R)-1-(2-bromo-5-fluoro-3-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125147601

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpyrrolidine-1-carbonyl)-2,5-difluorobenzenesulfonamide?
The IUPAC name of 3-(3,4-dimethylpyrrolidine-1-carbonyl)-2,5-difluorobenzenesulfonamide (CID 79179822) is 3-(3,4-dimethylpyrrolidine-1-carbonyl)-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for 3-(3,4-dimethylpyrrolidine-1-carbonyl)-2,5-difluorobenzenesulfonamide?
The canonical SMILES for 3-(3,4-dimethylpyrrolidine-1-carbonyl)-2,5-difluorobenzenesulfonamide is CC1CN(C(=O)c2cc(F)cc(S(N)(=O)=O)c2F)CC1C.
What is the InChIKey of 3-(3,4-dimethylpyrrolidine-1-carbonyl)-2,5-difluorobenzenesulfonamide?
The InChIKey is SFMUEDRKMFKJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3S/c1-7-5-17(6-8(7)2)13(18)10-3-9(14)4-11(12(10)15)21(16,19)20/h3-4,7-8H,5-6H2,1-2H3,(H2,16,19,20).
What are the key properties of 3-(3,4-dimethylpyrrolidine-1-carbonyl)-2,5-difluorobenzenesulfonamide?
3-(3,4-dimethylpyrrolidine-1-carbonyl)-2,5-difluorobenzenesulfonamide has a molecular weight of 318.35 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpyrrolidine-1-carbonyl)-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 79179822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).