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

C29H29ClN2O5S — CID 25263202

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

trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 25263202) has the molecular formula C29H29ClN2O5S and a molecular weight of 553.08 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
• PubChem CID: 25263202
• Molecular Formula: C29H29ClN2O5S
• Molecular Weight: 553.08 g/mol
• Exact Mass: 552.15
• IUPAC Name: trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
• SMILES: O=C1CCCCN1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C29H29ClN2O5S/c30-24-13-9-21(10-14-24)22-11-15-25(16-12-22)38(36,37)32(19-18-31-17-5-4-8-27(31)33)29(28(34)35)20-26(29)23-6-2-1-3-7-23/h1-3,6-7,9-16,26H,4-5,8,17-20H2,(H,34,35)/t26-,29+/m0/s1
• InChIKey: VKRZUVCMWHOLMS-LITSAYRRSA-N
• XLogP: 5.02
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.08
LogP ≤ 5	5.02
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-oxopiperidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (CID 25263202) is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopiperidin-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-oxopiperidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is O=C1CCCCN1CCN([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-oxopiperidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?

The InChIKey is VKRZUVCMWHOLMS-LITSAYRRSA-N. The full InChI is InChI=1S/C29H29ClN2O5S/c30-24-13-9-21(10-14-24)22-11-15-25(16-12-22)38(36,37)32(19-18-31-17-5-4-8-27(31)33)29(28(34)35)20-26(29)23-6-2-1-3-7-23/h1-3,6-7,9-16,26H,4-5,8,17-20H2,(H,34,35)/t26-,29+/m0/s1.

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

trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 553.08 g/mol, XLogP of 5.02, 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-oxopiperidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25263202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).