3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid

C13H18FNO5S — CID 60951003

IUPAC3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid
SMILESCCCN(CCO)S(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C13H18FNO5S/c1-3-4-15(5-6-16)21(19,20)12-8-10(13(17)18)7-11(14)9(12)2/h7-8,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyDBMHDPYFKHBPCB-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.23
Rot. Bonds7

About 3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid

3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 60951003) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is 3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid
PubChem CID60951003
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid
SMILESCCCN(CCO)S(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C13H18FNO5S/c1-3-4-15(5-6-16)21(19,20)12-8-10(13(17)18)7-11(14)9(12)2/h7-8,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyDBMHDPYFKHBPCB-UHFFFAOYSA-N
XLogP1.23
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic 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

3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 54876179
5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-propylbenzenesulfonamide
CID 79897254
3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 43578715
3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid
CID 43510508
5-amino-N-ethyl-3-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
CID 79896285
3-butylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 43510452
3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 63008006
3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 54876272
3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
CID 60951989
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
5-amino-2,3-difluoro-N-(2-hydroxyethyl)-N-propylbenzenesulfonamide
CID 65020659
3-[cyclopentyl(methyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 43510499

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid (CID 60951003) is 3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid is CCCN(CCO)S(=O)(=O)c1cc(C(=O)O)cc(F)c1C.
What is the InChIKey of 3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is DBMHDPYFKHBPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-3-4-15(5-6-16)21(19,20)12-8-10(13(17)18)7-11(14)9(12)2/h7-8,16H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid?
3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 319.35 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 60951003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).