cis-(1R,2R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid

C24H22Cl2N2O6S — CID 66918533

IUPACcis-(1R,2R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESN#CC1(C(N)=O)CC1[C@]1(C(=O)O)CC(S(=O)(=O)c2ccccc2Cl)C[C@H]1COc1ccc(Cl)cc1
InChIInChI=1S/C24H22Cl2N2O6S/c25-15-5-7-16(8-6-15)34-12-14-9-17(35(32,33)19-4-2-1-3-18(19)26)10-24(14,22(30)31)20-11-23(20,13-27)21(28)29/h1-8,14,17,20H,9-12H2,(H2,28,29)(H,30,31)/t14-,17?,20?,23?,24-/m0/s1
InChIKeyCKOYXSMJBVUCFQ-CHGMTLGPSA-N
MW537.42 g/mol
LogP3.71
Rot. Bonds8

About cis-(1R,2R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid

cis-(1R,2R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid (PubChem CID 66918533) has the molecular formula C24H22Cl2N2O6S and a molecular weight of 537.42 g/mol. Its IUPAC name is cis-(1R,2R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
PubChem CID66918533
Molecular FormulaC24H22Cl2N2O6S
Molecular Weight537.42 g/mol
Exact Mass536.06
IUPAC Namecis-(1R,2R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESN#CC1(C(N)=O)CC1[C@]1(C(=O)O)CC(S(=O)(=O)c2ccccc2Cl)C[C@H]1COc1ccc(Cl)cc1
InChIInChI=1S/C24H22Cl2N2O6S/c25-15-5-7-16(8-6-15)34-12-14-9-17(35(32,33)19-4-2-1-3-18(19)26)10-24(14,22(30)31)20-11-23(20,13-27)21(28)29/h1-8,14,17,20H,9-12H2,(H2,28,29)(H,30,31)/t14-,17?,20?,23?,24-/m0/s1
InChIKeyCKOYXSMJBVUCFQ-CHGMTLGPSA-N
XLogP3.71
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1R,2R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-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-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid (CID 66918533) is cis-(1R,2R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid is N#CC1(C(N)=O)CC1[C@]1(C(=O)O)CC(S(=O)(=O)c2ccccc2Cl)C[C@H]1COc1ccc(Cl)cc1.
What is the InChIKey of cis-(1R,2R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is CKOYXSMJBVUCFQ-CHGMTLGPSA-N. The full InChI is InChI=1S/C24H22Cl2N2O6S/c25-15-5-7-16(8-6-15)34-12-14-9-17(35(32,33)19-4-2-1-3-18(19)26)10-24(14,22(30)31)20-11-23(20,13-27)21(28)29/h1-8,14,17,20H,9-12H2,(H2,28,29)(H,30,31)/t14-,17?,20?,23?,24-/m0/s1.
What are the key properties of cis-(1R,2R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid?
cis-(1R,2R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 537.42 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chlorophenoxy)methyl]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).