4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid

C36H30F5N3O6S — CID 73334249

IUPAC4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid
SMILESN#Cc1ccccc1CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C36H30F5N3O6S/c37-30-31(38)33(40)35(34(41)32(30)39)51(49,50)43(19-25-9-5-4-8-24(25)17-42)20-29(46)44(26-14-15-27(36(47)48)28(45)16-26)18-21-10-12-23(13-11-21)22-6-2-1-3-7-22/h4-5,8-16,22,45H,1-3,6-7,18-20H2,(H,47,48)
InChIKeyJUYVCAXOKGNJGK-UHFFFAOYSA-N
MW727.71 g/mol
LogP7.13
Rot. Bonds11

About 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid

4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid (PubChem CID 73334249) has the molecular formula C36H30F5N3O6S and a molecular weight of 727.71 g/mol. Its IUPAC name is 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid
PubChem CID73334249
Molecular FormulaC36H30F5N3O6S
Molecular Weight727.71 g/mol
Exact Mass727.18
IUPAC Name4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid
SMILESN#Cc1ccccc1CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C36H30F5N3O6S/c37-30-31(38)33(40)35(34(41)32(30)39)51(49,50)43(19-25-9-5-4-8-24(25)17-42)20-29(46)44(26-14-15-27(36(47)48)28(45)16-26)18-21-10-12-23(13-11-21)22-6-2-1-3-7-22/h4-5,8-16,22,45H,1-3,6-7,18-20H2,(H,47,48)
InChIKeyJUYVCAXOKGNJGK-UHFFFAOYSA-N
XLogP7.13
TPSA139.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.71
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid (CID 73334249) is 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid is N#Cc1ccccc1CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid?
The InChIKey is JUYVCAXOKGNJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F5N3O6S/c37-30-31(38)33(40)35(34(41)32(30)39)51(49,50)43(19-25-9-5-4-8-24(25)17-42)20-29(46)44(26-14-15-27(36(47)48)28(45)16-26)18-21-10-12-23(13-11-21)22-6-2-1-3-7-22/h4-5,8-16,22,45H,1-3,6-7,18-20H2,(H,47,48).
What are the key properties of 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid?
4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid has a molecular weight of 727.71 g/mol, XLogP of 7.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 73334249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).