4-[[2-[(2-chlorophenyl)methyl-(2-chloro-3,4,5,6-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid

C38H32Cl2F4N2O6S — CID 162751826

About 4-[[2-[(2-chlorophenyl)methyl-(2-chloro-3,4,5,6-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid

4-[[2-[(2-chlorophenyl)methyl-(2-chloro-3,4,5,6-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid (PubChem CID 162751826) has the molecular formula C38H32Cl2F4N2O6S and a molecular weight of 791.65 g/mol. Its IUPAC name is 4-[[2-[(2-chlorophenyl)methyl-(2-chloro-3,4,5,6-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-chlorophenyl)methyl-(2-chloro-3,4,5,6-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid
• PubChem CID: 162751826
• Molecular Formula: C38H32Cl2F4N2O6S
• Molecular Weight: 791.65 g/mol
• Exact Mass: 790.13
• IUPAC Name: 4-[[2-[(2-chlorophenyl)methyl-(2-chloro-3,4,5,6-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid
• SMILES: O=C(O)c1ccc(N(Cc2cc(C3CC3)cc(C3CC3)c2)C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2Cl)c(OC2CC2)c1
• InChI: InChI=1S/C38H32Cl2F4N2O6S/c39-28-4-2-1-3-24(28)18-45(53(50,51)37-32(40)33(41)34(42)35(43)36(37)44)19-31(47)46(29-12-9-23(38(48)49)16-30(29)52-27-10-11-27)17-20-13-25(21-5-6-21)15-26(14-20)22-7-8-22/h1-4,9,12-16,21-22,27H,5-8,10-11,17-19H2,(H,48,49)
• InChIKey: DEYNHWMJNHYHGZ-UHFFFAOYSA-N
• XLogP: 8.97
• 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	791.65
LogP ≤ 5	8.97
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-chlorophenyl)methyl-(2-chloro-3,4,5,6-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid?

The IUPAC name of 4-[[2-[(2-chlorophenyl)methyl-(2-chloro-3,4,5,6-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid (CID 162751826) is 4-[[2-[(2-chlorophenyl)methyl-(2-chloro-3,4,5,6-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid.

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

The canonical SMILES for 4-[[2-[(2-chlorophenyl)methyl-(2-chloro-3,4,5,6-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid is O=C(O)c1ccc(N(Cc2cc(C3CC3)cc(C3CC3)c2)C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2Cl)c(OC2CC2)c1.

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

The InChIKey is DEYNHWMJNHYHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32Cl2F4N2O6S/c39-28-4-2-1-3-24(28)18-45(53(50,51)37-32(40)33(41)34(42)35(43)36(37)44)19-31(47)46(29-12-9-23(38(48)49)16-30(29)52-27-10-11-27)17-20-13-25(21-5-6-21)15-26(14-20)22-7-8-22/h1-4,9,12-16,21-22,27H,5-8,10-11,17-19H2,(H,48,49).

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

4-[[2-[(2-chlorophenyl)methyl-(2-chloro-3,4,5,6-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid has a molecular weight of 791.65 g/mol, XLogP of 8.97, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-chlorophenyl)methyl-(2-chloro-3,4,5,6-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid is sourced from PubChem (CID 162751826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).