3-[[[1-carboxy-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid

C37H38ClN3O6S — CID 59817490

About 3-[[[1-carboxy-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid

3-[[[1-carboxy-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid (PubChem CID 59817490) has the molecular formula C37H38ClN3O6S and a molecular weight of 688.25 g/mol. Its IUPAC name is 3-[[[1-carboxy-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[[1-carboxy-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid
• PubChem CID: 59817490
• Molecular Formula: C37H38ClN3O6S
• Molecular Weight: 688.25 g/mol
• Exact Mass: 687.22
• IUPAC Name: 3-[[[1-carboxy-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid
• SMILES: O=C(O)c1cccc(CN(C2(C(=O)O)CC2c2cccc(NCCN3CCCCC3)c2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1
• InChI: InChI=1S/C37H38ClN3O6S/c38-31-14-10-27(11-15-31)28-12-16-33(17-13-28)48(46,47)41(25-26-6-4-8-30(22-26)35(42)43)37(36(44)45)24-34(37)29-7-5-9-32(23-29)39-18-21-40-19-2-1-3-20-40/h4-17,22-23,34,39H,1-3,18-21,24-25H2,(H,42,43)(H,44,45)
• InChIKey: WFYPWJCHUDBSEI-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.25
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-carboxy-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid?

The IUPAC name of 3-[[[1-carboxy-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid (CID 59817490) is 3-[[[1-carboxy-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid.

What is the SMILES notation for 3-[[[1-carboxy-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid?

The canonical SMILES for 3-[[[1-carboxy-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid is O=C(O)c1cccc(CN(C2(C(=O)O)CC2c2cccc(NCCN3CCCCC3)c2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1.

What is the InChIKey of 3-[[[1-carboxy-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid?

The InChIKey is WFYPWJCHUDBSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClN3O6S/c38-31-14-10-27(11-15-31)28-12-16-33(17-13-28)48(46,47)41(25-26-6-4-8-30(22-26)35(42)43)37(36(44)45)24-34(37)29-7-5-9-32(23-29)39-18-21-40-19-2-1-3-20-40/h4-17,22-23,34,39H,1-3,18-21,24-25H2,(H,42,43)(H,44,45).

What are the key properties of 3-[[[1-carboxy-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid?

3-[[[1-carboxy-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid has a molecular weight of 688.25 g/mol, XLogP of 6.80, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[1-carboxy-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 59817490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).