3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid

C14H11FN2O5S — CID 110453957

IUPAC3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid
SMILESNC(=O)NS(=O)(=O)c1ccc(-c2cc(C(=O)O)ccc2F)cc1
InChIInChI=1S/C14H11FN2O5S/c15-12-6-3-9(13(18)19)7-11(12)8-1-4-10(5-2-8)23(21,22)17-14(16)20/h1-7H,(H,18,19)(H3,16,17,20)
InChIKeyBOCJDSUJPIMVAP-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.55
Rot. Bonds4

About 3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid

3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid (PubChem CID 110453957) has the molecular formula C14H11FN2O5S and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid
PubChem CID110453957
Molecular FormulaC14H11FN2O5S
Molecular Weight338.32 g/mol
Exact Mass338.04
IUPAC Name3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid
SMILESNC(=O)NS(=O)(=O)c1ccc(-c2cc(C(=O)O)ccc2F)cc1
InChIInChI=1S/C14H11FN2O5S/c15-12-6-3-9(13(18)19)7-11(12)8-1-4-10(5-2-8)23(21,22)17-14(16)20/h1-7H,(H,18,19)(H3,16,17,20)
InChIKeyBOCJDSUJPIMVAP-UHFFFAOYSA-N
XLogP1.55
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic 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-(4-butan-2-ylphenyl)-4-fluorobenzoic acid
CID 107957661
4-fluoro-3-(4-fluorophenyl)benzamide
CID 46312266
3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid
CID 53227396
3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid
CID 53229046
4-fluoro-3-(3-fluorophenyl)benzoic acid
CID 46312321
(4-methylphenyl)sulfonylurea;urea
CID 160676948
ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate
CID 110453940
3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid
CID 107957682
4-(4-aminophenyl)-3-fluorobenzoic acid
CID 166791377
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4-fluorobenzoic acid
CID 106168366
2-bromo-1-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]ethanone
CID 170992234
4-fluoro-3-(3-methylphenyl)benzoic acid
CID 52984086

Frequently Asked Questions

What is the IUPAC name of 3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid (CID 110453957) is 3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid is NC(=O)NS(=O)(=O)c1ccc(-c2cc(C(=O)O)ccc2F)cc1.
What is the InChIKey of 3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid?
The InChIKey is BOCJDSUJPIMVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O5S/c15-12-6-3-9(13(18)19)7-11(12)8-1-4-10(5-2-8)23(21,22)17-14(16)20/h1-7H,(H,18,19)(H3,16,17,20).
What are the key properties of 3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid?
3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid has a molecular weight of 338.32 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid is sourced from PubChem (CID 110453957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).