4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-(naphthalen-2-ylmethyl)amino]-2-hydroxybenzoic acid

C33H22ClF5N2O6S — CID 118554144

About 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-(naphthalen-2-ylmethyl)amino]-2-hydroxybenzoic acid

4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-(naphthalen-2-ylmethyl)amino]-2-hydroxybenzoic acid (PubChem CID 118554144) has the molecular formula C33H22ClF5N2O6S and a molecular weight of 705.06 g/mol. Its IUPAC name is 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-(naphthalen-2-ylmethyl)amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-(naphthalen-2-ylmethyl)amino]-2-hydroxybenzoic acid
• PubChem CID: 118554144
• Molecular Formula: C33H22ClF5N2O6S
• Molecular Weight: 705.06 g/mol
• Exact Mass: 704.08
• IUPAC Name: 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-(naphthalen-2-ylmethyl)amino]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
• InChI: InChI=1S/C33H22ClF5N2O6S/c34-22-9-6-18(7-10-22)15-40(48(46,47)32-30(38)28(36)27(35)29(37)31(32)39)17-26(43)41(23-11-12-24(33(44)45)25(42)14-23)16-19-5-8-20-3-1-2-4-21(20)13-19/h1-14,42H,15-17H2,(H,44,45)
• InChIKey: BCEHWKNPQWMRLQ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.06
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-(naphthalen-2-ylmethyl)amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-(naphthalen-2-ylmethyl)amino]-2-hydroxybenzoic acid (CID 118554144) is 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-(naphthalen-2-ylmethyl)amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-(naphthalen-2-ylmethyl)amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-(naphthalen-2-ylmethyl)amino]-2-hydroxybenzoic acid is O=C(O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O.

What is the InChIKey of 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-(naphthalen-2-ylmethyl)amino]-2-hydroxybenzoic acid?

The InChIKey is BCEHWKNPQWMRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22ClF5N2O6S/c34-22-9-6-18(7-10-22)15-40(48(46,47)32-30(38)28(36)27(35)29(37)31(32)39)17-26(43)41(23-11-12-24(33(44)45)25(42)14-23)16-19-5-8-20-3-1-2-4-21(20)13-19/h1-14,42H,15-17H2,(H,44,45).

What are the key properties of 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-(naphthalen-2-ylmethyl)amino]-2-hydroxybenzoic acid?

4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-(naphthalen-2-ylmethyl)amino]-2-hydroxybenzoic acid has a molecular weight of 705.06 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-(naphthalen-2-ylmethyl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 118554144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).