4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoic acid

C18H16FN3O4S — CID 67134498

IUPAC4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoic acid
SMILESCn1cnc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(=O)O)cc2F)c1
InChIInChI=1S/C18H16FN3O4S/c1-21-11-17(20-12-21)27(25,26)22(10-13-5-3-2-4-6-13)16-8-7-14(18(23)24)9-15(16)19/h2-9,11-12H,10H2,1H3,(H,23,24)
InChIKeyCDXHEWUHPGMUOY-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.65
Rot. Bonds6

About 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoic acid

4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoic acid (PubChem CID 67134498) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoic acid
PubChem CID67134498
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Name4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoic acid
SMILESCn1cnc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(=O)O)cc2F)c1
InChIInChI=1S/C18H16FN3O4S/c1-21-11-17(20-12-21)27(25,26)22(10-13-5-3-2-4-6-13)16-8-7-14(18(23)24)9-15(16)19/h2-9,11-12H,10H2,1H3,(H,23,24)
InChIKeyCDXHEWUHPGMUOY-UHFFFAOYSA-N
XLogP2.65
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-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

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoic acid?
The IUPAC name of 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoic acid (CID 67134498) is 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoic acid is Cn1cnc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(=O)O)cc2F)c1.
What is the InChIKey of 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoic acid?
The InChIKey is CDXHEWUHPGMUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-21-11-17(20-12-21)27(25,26)22(10-13-5-3-2-4-6-13)16-8-7-14(18(23)24)9-15(16)19/h2-9,11-12H,10H2,1H3,(H,23,24).
What are the key properties of 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoic acid?
4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoic acid has a molecular weight of 389.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 67134498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).