cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid

C23H22ClNO6S2 — CID 67526048

IUPACcis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@@]1(COCCO)c1ccccc1
InChIInChI=1S/C23H22ClNO6S2/c24-18-8-6-16(7-9-18)19-10-11-20(32-19)33(29,30)25-23(21(27)28)14-22(23,15-31-13-12-26)17-4-2-1-3-5-17/h1-11,25-26H,12-15H2,(H,27,28)/t22-,23+/m1/s1
InChIKeyZEUDHHZHSSTJEI-PKTZIBPZSA-N
MW508.02 g/mol
LogP3.52
Rot. Bonds10

About cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid

cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 67526048) has the molecular formula C23H22ClNO6S2 and a molecular weight of 508.02 g/mol. Its IUPAC name is cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid
PubChem CID67526048
Molecular FormulaC23H22ClNO6S2
Molecular Weight508.02 g/mol
Exact Mass507.06
IUPAC Namecis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@@]1(COCCO)c1ccccc1
InChIInChI=1S/C23H22ClNO6S2/c24-18-8-6-16(7-9-18)19-10-11-20(32-19)33(29,30)25-23(21(27)28)14-22(23,15-31-13-12-26)17-4-2-1-3-5-17/h1-11,25-26H,12-15H2,(H,27,28)/t22-,23+/m1/s1
InChIKeyZEUDHHZHSSTJEI-PKTZIBPZSA-N
XLogP3.52
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-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 cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid (CID 67526048) is cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@@]1(COCCO)c1ccccc1.
What is the InChIKey of cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is ZEUDHHZHSSTJEI-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H22ClNO6S2/c24-18-8-6-16(7-9-18)19-10-11-20(32-19)33(29,30)25-23(21(27)28)14-22(23,15-31-13-12-26)17-4-2-1-3-5-17/h1-11,25-26H,12-15H2,(H,27,28)/t22-,23+/m1/s1.
What are the key properties of cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid?
cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 508.02 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67526048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).