3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide

C13H17FN2O3S — CID 65388971

IUPAC3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCc1c(F)cc(C(=O)N2CCC(C)C2)cc1S(N)(=O)=O
InChIInChI=1S/C13H17FN2O3S/c1-8-3-4-16(7-8)13(17)10-5-11(14)9(2)12(6-10)20(15,18)19/h5-6,8H,3-4,7H2,1-2H3,(H2,15,18,19)
InChIKeyKXUAHMRUCHMPLO-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.26
Rot. Bonds2

About 3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide

3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide (PubChem CID 65388971) has the molecular formula C13H17FN2O3S and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
PubChem CID65388971
Molecular FormulaC13H17FN2O3S
Molecular Weight300.36 g/mol
Exact Mass300.09
IUPAC Name3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCc1c(F)cc(C(=O)N2CCC(C)C2)cc1S(N)(=O)=O
InChIInChI=1S/C13H17FN2O3S/c1-8-3-4-16(7-8)13(17)10-5-11(14)9(2)12(6-10)20(15,18)19/h5-6,8H,3-4,7H2,1-2H3,(H2,15,18,19)
InChIKeyKXUAHMRUCHMPLO-UHFFFAOYSA-N
XLogP1.26
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-3,5-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 63185506
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 119412777
2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65372321
(3-bromo-5-fluoro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 176513313
5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 119486602
3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61225216
5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2,3-dimethylbenzenesulfonamide
CID 119638653
(3,4-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749741
2-bromo-5-fluoro-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 63933947
(4-amino-3,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 55160201
4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
CID 70606869
5-(2,6-dimethylmorpholine-4-carbonyl)-2,3-dimethylbenzenesulfonamide
CID 86977784

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide (CID 65388971) is 3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide is Cc1c(F)cc(C(=O)N2CCC(C)C2)cc1S(N)(=O)=O.
What is the InChIKey of 3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide?
The InChIKey is KXUAHMRUCHMPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-8-3-4-16(7-8)13(17)10-5-11(14)9(2)12(6-10)20(15,18)19/h5-6,8H,3-4,7H2,1-2H3,(H2,15,18,19).
What are the key properties of 3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide?
3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide has a molecular weight of 300.36 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 65388971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).