2-(2-cyclopentylethylsulfonylamino)-4-phenylbenzoic acid

C20H23NO4S — CID 146600824

IUPAC2-(2-cyclopentylethylsulfonylamino)-4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1NS(=O)(=O)CCC1CCCC1
InChIInChI=1S/C20H23NO4S/c22-20(23)18-11-10-17(16-8-2-1-3-9-16)14-19(18)21-26(24,25)13-12-15-6-4-5-7-15/h1-3,8-11,14-15,21H,4-7,12-13H2,(H,22,23)
InChIKeyDKGCVXFXUOKMBO-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.37
Rot. Bonds7

About 2-(2-cyclopentylethylsulfonylamino)-4-phenylbenzoic acid

2-(2-cyclopentylethylsulfonylamino)-4-phenylbenzoic acid (PubChem CID 146600824) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-(2-cyclopentylethylsulfonylamino)-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-(2-cyclopentylethylsulfonylamino)-4-phenylbenzoic acid
PubChem CID146600824
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name2-(2-cyclopentylethylsulfonylamino)-4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1NS(=O)(=O)CCC1CCCC1
InChIInChI=1S/C20H23NO4S/c22-20(23)18-11-10-17(16-8-2-1-3-9-16)14-19(18)21-26(24,25)13-12-15-6-4-5-7-15/h1-3,8-11,14-15,21H,4-7,12-13H2,(H,22,23)
InChIKeyDKGCVXFXUOKMBO-UHFFFAOYSA-N
XLogP4.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentylethylsulfonylamino)-4-phenylbenzoic acid?
The IUPAC name of 2-(2-cyclopentylethylsulfonylamino)-4-phenylbenzoic acid (CID 146600824) is 2-(2-cyclopentylethylsulfonylamino)-4-phenylbenzoic acid.
What is the SMILES notation for 2-(2-cyclopentylethylsulfonylamino)-4-phenylbenzoic acid?
The canonical SMILES for 2-(2-cyclopentylethylsulfonylamino)-4-phenylbenzoic acid is O=C(O)c1ccc(-c2ccccc2)cc1NS(=O)(=O)CCC1CCCC1.
What is the InChIKey of 2-(2-cyclopentylethylsulfonylamino)-4-phenylbenzoic acid?
The InChIKey is DKGCVXFXUOKMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c22-20(23)18-11-10-17(16-8-2-1-3-9-16)14-19(18)21-26(24,25)13-12-15-6-4-5-7-15/h1-3,8-11,14-15,21H,4-7,12-13H2,(H,22,23).
What are the key properties of 2-(2-cyclopentylethylsulfonylamino)-4-phenylbenzoic acid?
2-(2-cyclopentylethylsulfonylamino)-4-phenylbenzoic acid has a molecular weight of 373.47 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylethylsulfonylamino)-4-phenylbenzoic acid is sourced from PubChem (CID 146600824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).