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

C40H39N3O7S — CID 118365805

IUPACmethyl 5-[[2-[benzyl-(4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(N(Cc2ccc(N3CCOCC3)cc2)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)ccc1O
InChIInChI=1S/C40H39N3O7S/c1-49-40(46)37-26-35(18-21-38(37)44)43(28-31-12-16-34(17-13-31)41-22-24-50-25-23-41)39(45)29-42(27-30-8-4-2-5-9-30)51(47,48)36-19-14-33(15-20-36)32-10-6-3-7-11-32/h2-21,26,44H,22-25,27-29H2,1H3
InChIKeyXGNGQQVUNVODGG-UHFFFAOYSA-N
MW705.83 g/mol
LogP6.11
Rot. Bonds12

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

methyl 5-[[2-[benzyl-(4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoate (PubChem CID 118365805) has the molecular formula C40H39N3O7S and a molecular weight of 705.83 g/mol. Its IUPAC name is methyl 5-[[2-[benzyl-(4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-[benzyl-(4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoate
PubChem CID118365805
Molecular FormulaC40H39N3O7S
Molecular Weight705.83 g/mol
Exact Mass705.25
IUPAC Namemethyl 5-[[2-[benzyl-(4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(N(Cc2ccc(N3CCOCC3)cc2)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)ccc1O
InChIInChI=1S/C40H39N3O7S/c1-49-40(46)37-26-35(18-21-38(37)44)43(28-31-12-16-34(17-13-31)41-22-24-50-25-23-41)39(45)29-42(27-30-8-4-2-5-9-30)51(47,48)36-19-14-33(15-20-36)32-10-6-3-7-11-32/h2-21,26,44H,22-25,27-29H2,1H3
InChIKeyXGNGQQVUNVODGG-UHFFFAOYSA-N
XLogP6.11
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.83
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

5-[[2-[(3-benzyl-4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 118365806
methyl 5-[benzyl-[2-(methylamino)acetyl]amino]-2-hydroxybenzoate
CID 90148130
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 3910541
methyl 2-hydroxy-5-[(4-morpholin-4-ylphenyl)methylamino]benzoate
CID 90117734
2-[benzenesulfonyl(benzyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 100519104
N-benzyl-N-ethyl-4-(morpholine-4-carbonyl)benzenesulfonamide
CID 37478178
4-[(4-cyclohexylphenyl)methyl-[2-[(4-isocyanophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
CID 123284111
4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
CID 73334464
N-benzyl-N-ethyl-4-(3-oxomorpholin-4-yl)benzenesulfonamide
CID 110372439
N-benzyl-N-ethyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 1167021
2-[benzenesulfonyl(methyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 94538736
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 71623285

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[benzyl-(4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[[2-[benzyl-(4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoate (CID 118365805) is methyl 5-[[2-[benzyl-(4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[[2-[benzyl-(4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[[2-[benzyl-(4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoate is COC(=O)c1cc(N(Cc2ccc(N3CCOCC3)cc2)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)ccc1O.
What is the InChIKey of methyl 5-[[2-[benzyl-(4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoate?
The InChIKey is XGNGQQVUNVODGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O7S/c1-49-40(46)37-26-35(18-21-38(37)44)43(28-31-12-16-34(17-13-31)41-22-24-50-25-23-41)39(45)29-42(27-30-8-4-2-5-9-30)51(47,48)36-19-14-33(15-20-36)32-10-6-3-7-11-32/h2-21,26,44H,22-25,27-29H2,1H3.
What are the key properties of methyl 5-[[2-[benzyl-(4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoate?
methyl 5-[[2-[benzyl-(4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoate has a molecular weight of 705.83 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[benzyl-(4-phenylphenyl)sulfonylamino]acetyl]-[(4-morpholin-4-ylphenyl)methyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 118365805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).