4-(2-cyclopentylethylsulfonylamino)-2,6-difluorobenzoic acid

C14H17F2NO4S — CID 167767632

IUPAC4-(2-cyclopentylethylsulfonylamino)-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)cc(NS(=O)(=O)CCC2CCCC2)cc1F
InChIInChI=1S/C14H17F2NO4S/c15-11-7-10(8-12(16)13(11)14(18)19)17-22(20,21)6-5-9-3-1-2-4-9/h7-9,17H,1-6H2,(H,18,19)
InChIKeyUJTAPXRSNJKBSJ-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.98
Rot. Bonds6

About 4-(2-cyclopentylethylsulfonylamino)-2,6-difluorobenzoic acid

4-(2-cyclopentylethylsulfonylamino)-2,6-difluorobenzoic acid (PubChem CID 167767632) has the molecular formula C14H17F2NO4S and a molecular weight of 333.36 g/mol. Its IUPAC name is 4-(2-cyclopentylethylsulfonylamino)-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-(2-cyclopentylethylsulfonylamino)-2,6-difluorobenzoic acid
PubChem CID167767632
Molecular FormulaC14H17F2NO4S
Molecular Weight333.36 g/mol
Exact Mass333.08
IUPAC Name4-(2-cyclopentylethylsulfonylamino)-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)cc(NS(=O)(=O)CCC2CCCC2)cc1F
InChIInChI=1S/C14H17F2NO4S/c15-11-7-10(8-12(16)13(11)14(18)19)17-22(20,21)6-5-9-3-1-2-4-9/h7-9,17H,1-6H2,(H,18,19)
InChIKeyUJTAPXRSNJKBSJ-UHFFFAOYSA-N
XLogP2.98
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentylethylsulfonylamino)-2,6-difluorobenzoic acid?
The IUPAC name of 4-(2-cyclopentylethylsulfonylamino)-2,6-difluorobenzoic acid (CID 167767632) is 4-(2-cyclopentylethylsulfonylamino)-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-(2-cyclopentylethylsulfonylamino)-2,6-difluorobenzoic acid?
The canonical SMILES for 4-(2-cyclopentylethylsulfonylamino)-2,6-difluorobenzoic acid is O=C(O)c1c(F)cc(NS(=O)(=O)CCC2CCCC2)cc1F.
What is the InChIKey of 4-(2-cyclopentylethylsulfonylamino)-2,6-difluorobenzoic acid?
The InChIKey is UJTAPXRSNJKBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4S/c15-11-7-10(8-12(16)13(11)14(18)19)17-22(20,21)6-5-9-3-1-2-4-9/h7-9,17H,1-6H2,(H,18,19).
What are the key properties of 4-(2-cyclopentylethylsulfonylamino)-2,6-difluorobenzoic acid?
4-(2-cyclopentylethylsulfonylamino)-2,6-difluorobenzoic acid has a molecular weight of 333.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentylethylsulfonylamino)-2,6-difluorobenzoic acid is sourced from PubChem (CID 167767632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).