3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid

C12H15FN2O4S — CID 167871978

IUPAC3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid
SMILESCc1cc(C(=O)O)cc(F)c1NS(=O)(=O)N1CCCC1
InChIInChI=1S/C12H15FN2O4S/c1-8-6-9(12(16)17)7-10(13)11(8)14-20(18,19)15-4-2-3-5-15/h6-7,14H,2-5H2,1H3,(H,16,17)
InChIKeyNXAUJMAXBLTMRN-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.58
Rot. Bonds4

About 3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid

3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid (PubChem CID 167871978) has the molecular formula C12H15FN2O4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid
PubChem CID167871978
Molecular FormulaC12H15FN2O4S
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Name3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid
SMILESCc1cc(C(=O)O)cc(F)c1NS(=O)(=O)N1CCCC1
InChIInChI=1S/C12H15FN2O4S/c1-8-6-9(12(16)17)7-10(13)11(8)14-20(18,19)15-4-2-3-5-15/h6-7,14H,2-5H2,1H3,(H,16,17)
InChIKeyNXAUJMAXBLTMRN-UHFFFAOYSA-N
XLogP1.58
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-amino-4,6-difluorophenyl)azepane-1-sulfonamide
CID 81314037
3-fluoro-4-(methanesulfonamido)-5-methylbenzamide
CID 91006628
N-(5-bromo-4-fluoro-2-methylphenyl)piperidine-1-sulfonamide
CID 107592686
3-fluoro-4-(morpholin-4-ylsulfonylamino)benzoic acid
CID 63189853
2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 167940996
3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid
CID 61254687
N-(5-amino-2,4-difluorophenyl)pyrrolidine-1-sulfonamide
CID 43550963
4-chloro-3-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 29280963
3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid
CID 166266002
N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide
CID 103144757
1-[(2,6-difluorophenyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60859885
3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 71941450

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid?
The IUPAC name of 3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid (CID 167871978) is 3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid?
The canonical SMILES for 3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid is Cc1cc(C(=O)O)cc(F)c1NS(=O)(=O)N1CCCC1.
What is the InChIKey of 3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid?
The InChIKey is NXAUJMAXBLTMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S/c1-8-6-9(12(16)17)7-10(13)11(8)14-20(18,19)15-4-2-3-5-15/h6-7,14H,2-5H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid?
3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 167871978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).