3-butyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid

C18H20FNO4S — CID 23647765

IUPAC3-butyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C
InChIInChI=1S/C18H20FNO4S/c1-3-4-5-13-6-11-16(17(12(13)2)18(21)22)20-25(23,24)15-9-7-14(19)8-10-15/h6-11,20H,3-5H2,1-2H3,(H,21,22)
InChIKeyZGIITWWNJLBTTF-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.98
Rot. Bonds7

About 3-butyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid

3-butyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid (PubChem CID 23647765) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-butyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-butyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid
PubChem CID23647765
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC Name3-butyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C
InChIInChI=1S/C18H20FNO4S/c1-3-4-5-13-6-11-16(17(12(13)2)18(21)22)20-25(23,24)15-9-7-14(19)8-10-15/h6-11,20H,3-5H2,1-2H3,(H,21,22)
InChIKeyZGIITWWNJLBTTF-UHFFFAOYSA-N
XLogP3.98
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid?
The IUPAC name of 3-butyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid (CID 23647765) is 3-butyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-butyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-butyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid is CCCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C.
What is the InChIKey of 3-butyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid?
The InChIKey is ZGIITWWNJLBTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4S/c1-3-4-5-13-6-11-16(17(12(13)2)18(21)22)20-25(23,24)15-9-7-14(19)8-10-15/h6-11,20H,3-5H2,1-2H3,(H,21,22).
What are the key properties of 3-butyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid?
3-butyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid has a molecular weight of 365.43 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-[(4-fluorophenyl)sulfonylamino]-2-methylbenzoic acid is sourced from PubChem (CID 23647765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).