4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid

C37H31ClF6N2O6S — CID 156851640

About 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid

4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid (PubChem CID 156851640) has the molecular formula C37H31ClF6N2O6S and a molecular weight of 781.17 g/mol. Its IUPAC name is 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid
• PubChem CID: 156851640
• Molecular Formula: C37H31ClF6N2O6S
• Molecular Weight: 781.17 g/mol
• Exact Mass: 780.15
• IUPAC Name: 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid
• SMILES: CCOc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C2CC2)c1)C(=O)CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C37H31ClF6N2O6S/c1-2-52-29-14-22(37(48)49)8-10-28(29)46(16-19-11-24(20-3-4-20)13-25(12-19)21-5-6-21)30(47)18-45(17-23-7-9-26(39)15-27(23)38)53(50,51)36-34(43)32(41)31(40)33(42)35(36)44/h7-15,20-21H,2-6,16-18H2,1H3,(H,48,49)
• InChIKey: CQMGSAVMNBEMKI-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.17
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
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-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid?

The IUPAC name of 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid (CID 156851640) is 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid.

What is the SMILES notation for 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid?

The canonical SMILES for 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid is CCOc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C2CC2)c1)C(=O)CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid?

The InChIKey is CQMGSAVMNBEMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31ClF6N2O6S/c1-2-52-29-14-22(37(48)49)8-10-28(29)46(16-19-11-24(20-3-4-20)13-25(12-19)21-5-6-21)30(47)18-45(17-23-7-9-26(39)15-27(23)38)53(50,51)36-34(43)32(41)31(40)33(42)35(36)44/h7-15,20-21H,2-6,16-18H2,1H3,(H,48,49).

What are the key properties of 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid?

4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid has a molecular weight of 781.17 g/mol, XLogP of 8.45, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid is sourced from PubChem (CID 156851640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).