3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid

C13H16FNO5S — CID 60951447

IUPAC3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid
SMILESCOCCN(C1CC1)S(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO5S/c1-20-7-6-15(10-3-4-10)21(18,19)12-8-9(13(16)17)2-5-11(12)14/h2,5,8,10H,3-4,6-7H2,1H3,(H,16,17)
InChIKeyLGRCWKIPXXLWHR-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.32
Rot. Bonds7

About 3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid

3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid (PubChem CID 60951447) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid
PubChem CID60951447
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid
SMILESCOCCN(C1CC1)S(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO5S/c1-20-7-6-15(10-3-4-10)21(18,19)12-8-9(13(16)17)2-5-11(12)14/h2,5,8,10H,3-4,6-7H2,1H3,(H,16,17)
InChIKeyLGRCWKIPXXLWHR-UHFFFAOYSA-N
XLogP1.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid
CID 102861058
3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid
CID 63073825
N-cyclopropyl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 61045049
3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
CID 43578757
3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid
CID 43270265
3-amino-N-cyclopropyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 61109405
3-[[cyclopropyl(2-methoxyethyl)sulfamoyl]methyl]benzoic acid
CID 60950870
4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid
CID 9160518
2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 102920088
3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
4-chloro-3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 43578756
4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
CID 43610883

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid (CID 60951447) is 3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid is COCCN(C1CC1)S(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid?
The InChIKey is LGRCWKIPXXLWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-20-7-6-15(10-3-4-10)21(18,19)12-8-9(13(16)17)2-5-11(12)14/h2,5,8,10H,3-4,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid?
3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid has a molecular weight of 317.34 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 60951447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).