4-[(4-fluorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid

C18H16FN3O4S — CID 67134511

IUPAC4-[(4-fluorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
SMILESCn1cnc(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H16FN3O4S/c1-21-11-17(20-12-21)27(25,26)22(10-13-2-6-15(19)7-3-13)16-8-4-14(5-9-16)18(23)24/h2-9,11-12H,10H2,1H3,(H,23,24)
InChIKeyCZPWNEFOPPFYRB-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.65
Rot. Bonds6

About 4-[(4-fluorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid

4-[(4-fluorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid (PubChem CID 67134511) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
PubChem CID67134511
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Name4-[(4-fluorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
SMILESCn1cnc(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H16FN3O4S/c1-21-11-17(20-12-21)27(25,26)22(10-13-2-6-15(19)7-3-13)16-8-4-14(5-9-16)18(23)24/h2-9,11-12H,10H2,1H3,(H,23,24)
InChIKeyCZPWNEFOPPFYRB-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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[(4-fluorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid (CID 67134511) is 4-[(4-fluorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid is Cn1cnc(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid?
The InChIKey is CZPWNEFOPPFYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-21-11-17(20-12-21)27(25,26)22(10-13-2-6-15(19)7-3-13)16-8-4-14(5-9-16)18(23)24/h2-9,11-12H,10H2,1H3,(H,23,24).
What are the key properties of 4-[(4-fluorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid?
4-[(4-fluorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic 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-[(4-fluorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 67134511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).