3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid

C13H16FNO5S — CID 102861058

IUPAC3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)N(CCO)C2CCC2)c1
InChIInChI=1S/C13H16FNO5S/c14-11-5-4-9(13(17)18)8-12(11)21(19,20)15(6-7-16)10-2-1-3-10/h4-5,8,10,16H,1-3,6-7H2,(H,17,18)
InChIKeyPFDOINOSADWNPE-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.06
Rot. Bonds6

About 3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid

3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid (PubChem CID 102861058) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid
PubChem CID102861058
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)N(CCO)C2CCC2)c1
InChIInChI=1S/C13H16FNO5S/c14-11-5-4-9(13(17)18)8-12(11)21(19,20)15(6-7-16)10-2-1-3-10/h4-5,8,10,16H,1-3,6-7H2,(H,17,18)
InChIKeyPFDOINOSADWNPE-UHFFFAOYSA-N
XLogP1.06
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclobutyl-2,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102675891
3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid
CID 60951447
3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
CID 43578757
4-chloro-3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 43578756
N-cyclopropyl-2,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577623
N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide
CID 43577516
4-bromo-N-cyclobutyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102675823
N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577535
6-[cyclobutyl(2-hydroxyethyl)sulfamoyl]pyridine-3-carboxylic acid
CID 102861024
5-[cyclopentyl(2-hydroxyethyl)sulfamoyl]thiophene-3-carboxylic acid
CID 60950128
6-[cyclopentyl(2-hydroxyethyl)sulfamoyl]pyridine-3-carboxylic acid
CID 63872606
2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102861412

Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid (CID 102861058) is 3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(S(=O)(=O)N(CCO)C2CCC2)c1.
What is the InChIKey of 3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid?
The InChIKey is PFDOINOSADWNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c14-11-5-4-9(13(17)18)8-12(11)21(19,20)15(6-7-16)10-2-1-3-10/h4-5,8,10,16H,1-3,6-7H2,(H,17,18).
What are the key properties of 3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid?
3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid has a molecular weight of 317.34 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 102861058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).