trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

C28H27ClN2O5S — CID 25263191

About trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 25263191) has the molecular formula C28H27ClN2O5S and a molecular weight of 539.05 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
• PubChem CID: 25263191
• Molecular Formula: C28H27ClN2O5S
• Molecular Weight: 539.05 g/mol
• Exact Mass: 538.13
• IUPAC Name: trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
• SMILES: O=C1CCCN1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C28H27ClN2O5S/c29-23-12-8-20(9-13-23)21-10-14-24(15-11-21)37(35,36)31(18-17-30-16-4-7-26(30)32)28(27(33)34)19-25(28)22-5-2-1-3-6-22/h1-3,5-6,8-15,25H,4,7,16-19H2,(H,33,34)/t25-,28+/m0/s1
• InChIKey: PQZKWIKGTDZECV-LBNVMWSVSA-N
• XLogP: 4.63
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.05
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (CID 25263191) is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is O=C1CCCN1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.

What is the InChIKey of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?

The InChIKey is PQZKWIKGTDZECV-LBNVMWSVSA-N. The full InChI is InChI=1S/C28H27ClN2O5S/c29-23-12-8-20(9-13-23)21-10-14-24(15-11-21)37(35,36)31(18-17-30-16-4-7-26(30)32)28(27(33)34)19-25(28)22-5-2-1-3-6-22/h1-3,5-6,8-15,25H,4,7,16-19H2,(H,33,34)/t25-,28+/m0/s1.

What are the key properties of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 539.05 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25263191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).