6-[(4-fluorophenyl)sulfonylamino]-2-methyl-3-propylbenzoic acid

C17H18FNO4S — CID 23647764

IUPAC6-[(4-fluorophenyl)sulfonylamino]-2-methyl-3-propylbenzoic acid
SMILESCCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C
InChIInChI=1S/C17H18FNO4S/c1-3-4-12-5-10-15(16(11(12)2)17(20)21)19-24(22,23)14-8-6-13(18)7-9-14/h5-10,19H,3-4H2,1-2H3,(H,20,21)
InChIKeyDQYDSZQNUYITOI-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.59
Rot. Bonds6

About 6-[(4-fluorophenyl)sulfonylamino]-2-methyl-3-propylbenzoic acid

6-[(4-fluorophenyl)sulfonylamino]-2-methyl-3-propylbenzoic acid (PubChem CID 23647764) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)sulfonylamino]-2-methyl-3-propylbenzoic acid.

Molecular Properties

Compound Name6-[(4-fluorophenyl)sulfonylamino]-2-methyl-3-propylbenzoic acid
PubChem CID23647764
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name6-[(4-fluorophenyl)sulfonylamino]-2-methyl-3-propylbenzoic acid
SMILESCCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C
InChIInChI=1S/C17H18FNO4S/c1-3-4-12-5-10-15(16(11(12)2)17(20)21)19-24(22,23)14-8-6-13(18)7-9-14/h5-10,19H,3-4H2,1-2H3,(H,20,21)
InChIKeyDQYDSZQNUYITOI-UHFFFAOYSA-N
XLogP3.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)sulfonylamino]-2-methyl-3-propylbenzoic acid?
The IUPAC name of 6-[(4-fluorophenyl)sulfonylamino]-2-methyl-3-propylbenzoic acid (CID 23647764) is 6-[(4-fluorophenyl)sulfonylamino]-2-methyl-3-propylbenzoic acid.
What is the SMILES notation for 6-[(4-fluorophenyl)sulfonylamino]-2-methyl-3-propylbenzoic acid?
The canonical SMILES for 6-[(4-fluorophenyl)sulfonylamino]-2-methyl-3-propylbenzoic acid is CCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C.
What is the InChIKey of 6-[(4-fluorophenyl)sulfonylamino]-2-methyl-3-propylbenzoic acid?
The InChIKey is DQYDSZQNUYITOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-3-4-12-5-10-15(16(11(12)2)17(20)21)19-24(22,23)14-8-6-13(18)7-9-14/h5-10,19H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 6-[(4-fluorophenyl)sulfonylamino]-2-methyl-3-propylbenzoic acid?
6-[(4-fluorophenyl)sulfonylamino]-2-methyl-3-propylbenzoic acid has a molecular weight of 351.40 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)sulfonylamino]-2-methyl-3-propylbenzoic acid is sourced from PubChem (CID 23647764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).