1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid

C22H20ClNO5S3 — CID 70333745

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid
SMILESCS(=O)CC1(c2ccccc2)CC1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C22H20ClNO5S3/c1-31(27)14-21(16-5-3-2-4-6-16)13-22(21,20(25)26)24-32(28,29)19-12-11-18(30-19)15-7-9-17(23)10-8-15/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyXJZHPHJMBVVOPR-UHFFFAOYSA-N
MW510.06 g/mol
LogP3.89
Rot. Bonds8

About 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 70333745) has the molecular formula C22H20ClNO5S3 and a molecular weight of 510.06 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid
PubChem CID70333745
Molecular FormulaC22H20ClNO5S3
Molecular Weight510.06 g/mol
Exact Mass509.02
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid
SMILESCS(=O)CC1(c2ccccc2)CC1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C22H20ClNO5S3/c1-31(27)14-21(16-5-3-2-4-6-16)13-22(21,20(25)26)24-32(28,29)19-12-11-18(30-19)15-7-9-17(23)10-8-15/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyXJZHPHJMBVVOPR-UHFFFAOYSA-N
XLogP3.89
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.06
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid (CID 70333745) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid is CS(=O)CC1(c2ccccc2)CC1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O.
What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is XJZHPHJMBVVOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5S3/c1-31(27)14-21(16-5-3-2-4-6-16)13-22(21,20(25)26)24-32(28,29)19-12-11-18(30-19)15-7-9-17(23)10-8-15/h2-12,24H,13-14H2,1H3,(H,25,26).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 510.06 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70333745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).