1-[2-[(1-carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride

C30H32Cl2N2O6S — CID 162313561

About 1-[2-[(1-carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride

1-[2-[(1-carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 162313561) has the molecular formula C30H32Cl2N2O6S and a molecular weight of 619.57 g/mol. Its IUPAC name is 1-[2-[(1-carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-[(1-carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride
• PubChem CID: 162313561
• Molecular Formula: C30H32Cl2N2O6S
• Molecular Weight: 619.57 g/mol
• Exact Mass: 618.14
• IUPAC Name: 1-[2-[(1-carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)C1CCN(CCN(C2(C(=O)O)CC2c2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1
• InChI: InChI=1S/C30H31ClN2O6S.ClH/c31-25-10-6-21(7-11-25)22-8-12-26(13-9-22)40(38,39)33(19-18-32-16-14-24(15-17-32)28(34)35)30(29(36)37)20-27(30)23-4-2-1-3-5-23;/h1-13,24,27H,14-20H2,(H,34,35)(H,36,37);1H
• InChIKey: ODSBCYNFHWQQMH-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride?

The IUPAC name of 1-[2-[(1-carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride (CID 162313561) is 1-[2-[(1-carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[2-[(1-carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[2-[(1-carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(CCN(C2(C(=O)O)CC2c2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1.

What is the InChIKey of 1-[2-[(1-carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride?

The InChIKey is ODSBCYNFHWQQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O6S.ClH/c31-25-10-6-21(7-11-25)22-8-12-26(13-9-22)40(38,39)33(19-18-32-16-14-24(15-17-32)28(34)35)30(29(36)37)20-27(30)23-4-2-1-3-5-23;/h1-13,24,27H,14-20H2,(H,34,35)(H,36,37);1H.

What are the key properties of 1-[2-[(1-carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride?

1-[2-[(1-carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 619.57 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1-carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 162313561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).