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

C23H22ClNO6S2 — CID 67526048

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 Name: cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid
• PubChem CID: 67526048
• Molecular Formula: C23H22ClNO6S2
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.06
• IUPAC Name: cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid
• SMILES: O=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@@]1(COCCO)c1ccccc1
• InChI: 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
• InChIKey: ZEUDHHZHSSTJEI-PKTZIBPZSA-N
• XLogP: 3.52
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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).