(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(4-chlorophenoxy)-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid

C23H20Cl2N2O6S — CID 66918468

IUPAC(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(4-chlorophenoxy)-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESN#CC1(C(N)=O)CC1[C@]1(C(=O)O)C[C@@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1Oc1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2N2O6S/c24-13-5-7-14(8-6-13)33-19-9-15(34(31,32)17-4-2-1-3-16(17)25)10-23(19,21(29)30)18-11-22(18,12-26)20(27)28/h1-8,15,18-19H,9-11H2,(H2,27,28)(H,29,30)/t15-,18?,19+,22?,23+/m0/s1
InChIKeyAEUIIBZVUYXUTA-CZSYCKFYSA-N
MW523.39 g/mol
LogP3.46
Rot. Bonds7

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

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(4-chlorophenoxy)-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid (PubChem CID 66918468) has the molecular formula C23H20Cl2N2O6S and a molecular weight of 523.39 g/mol. Its IUPAC name is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(4-chlorophenoxy)-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(4-chlorophenoxy)-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
PubChem CID66918468
Molecular FormulaC23H20Cl2N2O6S
Molecular Weight523.39 g/mol
Exact Mass522.04
IUPAC Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(4-chlorophenoxy)-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESN#CC1(C(N)=O)CC1[C@]1(C(=O)O)C[C@@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1Oc1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2N2O6S/c24-13-5-7-14(8-6-13)33-19-9-15(34(31,32)17-4-2-1-3-16(17)25)10-23(19,21(29)30)18-11-22(18,12-26)20(27)28/h1-8,15,18-19H,9-11H2,(H2,27,28)(H,29,30)/t15-,18?,19+,22?,23+/m0/s1
InChIKeyAEUIIBZVUYXUTA-CZSYCKFYSA-N
XLogP3.46
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(4-chlorophenoxy)-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(4-chlorophenoxy)-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid (CID 66918468) is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(4-chlorophenoxy)-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(4-chlorophenoxy)-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(4-chlorophenoxy)-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid is N#CC1(C(N)=O)CC1[C@]1(C(=O)O)C[C@@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1Oc1ccc(Cl)cc1.
What is the InChIKey of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(4-chlorophenoxy)-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is AEUIIBZVUYXUTA-CZSYCKFYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O6S/c24-13-5-7-14(8-6-13)33-19-9-15(34(31,32)17-4-2-1-3-16(17)25)10-23(19,21(29)30)18-11-22(18,12-26)20(27)28/h1-8,15,18-19H,9-11H2,(H2,27,28)(H,29,30)/t15-,18?,19+,22?,23+/m0/s1.
What are the key properties of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(4-chlorophenoxy)-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid?
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(4-chlorophenoxy)-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 523.39 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(4-chlorophenoxy)-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).