5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid

C39H37N3O7S — CID 118365806

IUPAC5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(N(Cc2ccc(N3CCOCC3)cc2)C(=O)CNS(=O)(=O)c2ccc(-c3ccccc3)c(Cc3ccccc3)c2)ccc1O
InChIInChI=1S/C39H37N3O7S/c43-37-18-15-33(25-36(37)39(45)46)42(27-29-11-13-32(14-12-29)41-19-21-49-22-20-41)38(44)26-40-50(47,48)34-16-17-35(30-9-5-2-6-10-30)31(24-34)23-28-7-3-1-4-8-28/h1-18,24-25,40,43H,19-23,26-27H2,(H,45,46)
InChIKeyQVXKOWUJEBYJMP-UHFFFAOYSA-N
MW691.81 g/mol
LogP5.70
Rot. Bonds12

About 5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid

5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid (PubChem CID 118365806) has the molecular formula C39H37N3O7S and a molecular weight of 691.81 g/mol. Its IUPAC name is 5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid
PubChem CID118365806
Molecular FormulaC39H37N3O7S
Molecular Weight691.81 g/mol
Exact Mass691.24
IUPAC Name5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(N(Cc2ccc(N3CCOCC3)cc2)C(=O)CNS(=O)(=O)c2ccc(-c3ccccc3)c(Cc3ccccc3)c2)ccc1O
InChIInChI=1S/C39H37N3O7S/c43-37-18-15-33(25-36(37)39(45)46)42(27-29-11-13-32(14-12-29)41-19-21-49-22-20-41)38(44)26-40-50(47,48)34-16-17-35(30-9-5-2-6-10-30)31(24-34)23-28-7-3-1-4-8-28/h1-18,24-25,40,43H,19-23,26-27H2,(H,45,46)
InChIKeyQVXKOWUJEBYJMP-UHFFFAOYSA-N
XLogP5.70
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.81
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[[2-[benzyl-(4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoate
CID 118365805
2-hydroxy-5-(2-morpholin-4-ylethylsulfamoyl)benzoic acid
CID 8891748
methyl 5-[benzyl-[2-(methylamino)acetyl]amino]-2-hydroxybenzoate
CID 90148130
5-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-hydroxybenzoic acid
CID 43214507
5-[benzyl(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid
CID 58693694
4-(4-benzylphenyl)morpholine
CID 11514364
5-(2-bromoprop-2-enylsulfamoyl)-2-hydroxybenzoic acid
CID 113464976
N-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110405037
2-[benzenesulfonyl(benzyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 100519104
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 26973149
3-[(2-fluorophenyl)sulfamoyl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 24516663
N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55416151

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid (CID 118365806) is 5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid is O=C(O)c1cc(N(Cc2ccc(N3CCOCC3)cc2)C(=O)CNS(=O)(=O)c2ccc(-c3ccccc3)c(Cc3ccccc3)c2)ccc1O.
What is the InChIKey of 5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid?
The InChIKey is QVXKOWUJEBYJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O7S/c43-37-18-15-33(25-36(37)39(45)46)42(27-29-11-13-32(14-12-29)41-19-21-49-22-20-41)38(44)26-40-50(47,48)34-16-17-35(30-9-5-2-6-10-30)31(24-34)23-28-7-3-1-4-8-28/h1-18,24-25,40,43H,19-23,26-27H2,(H,45,46).
What are the key properties of 5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid?
5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid has a molecular weight of 691.81 g/mol, XLogP of 5.70, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 118365806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).