sodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate

C42H38N7NaO14S2 — CID 135666432

IUPACsodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate
SMILESCOc1cc(-c2ccc(NC(=O)C(/N=N/c3cc(S(=O)(=O)[O-])cc(NC(=O)c4ccccc4)c3O)C(C)=O)c(OC)c2)ccc1NC(=O)C(/N=N/c1cc(S(C)(=O)=O)ccc1O)C(C)=O.[Na+]
InChIInChI=1S/C42H39N7O14S2.Na/c1-22(50)37(48-46-31-19-27(64(5,57)58)13-16-34(31)52)41(55)43-29-14-11-25(17-35(29)62-3)26-12-15-30(36(18-26)63-4)44-42(56)38(23(2)51)49-47-33-21-28(65(59,60)61)20-32(39(33)53)45-40(54)24-9-7-6-8-10-24;/h6-21,37-38,52-53H,1-5H3,(H,43,55)(H,44,56)(H,45,54)(H,59,60,61);/q;+1/p-1/b48-46+,49-47+;
InChIKeyALJYWCSPZXLTDA-KGFLNXJKSA-M
MW951.92 g/mol
LogP2.71
Rot. Bonds17

About sodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate

sodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate (PubChem CID 135666432) has the molecular formula C42H38N7NaO14S2 and a molecular weight of 951.92 g/mol. Its IUPAC name is sodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate
PubChem CID135666432
Molecular FormulaC42H38N7NaO14S2
Molecular Weight951.92 g/mol
Exact Mass951.18
IUPAC Namesodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate
SMILESCOc1cc(-c2ccc(NC(=O)C(/N=N/c3cc(S(=O)(=O)[O-])cc(NC(=O)c4ccccc4)c3O)C(C)=O)c(OC)c2)ccc1NC(=O)C(/N=N/c1cc(S(C)(=O)=O)ccc1O)C(C)=O.[Na+]
InChIInChI=1S/C42H39N7O14S2.Na/c1-22(50)37(48-46-31-19-27(64(5,57)58)13-16-34(31)52)41(55)43-29-14-11-25(17-35(29)62-3)26-12-15-30(36(18-26)63-4)44-42(56)38(23(2)51)49-47-33-21-28(65(59,60)61)20-32(39(33)53)45-40(54)24-9-7-6-8-10-24;/h6-21,37-38,52-53H,1-5H3,(H,43,55)(H,44,56)(H,45,54)(H,59,60,61);/q;+1/p-1/b48-46+,49-47+;
InChIKeyALJYWCSPZXLTDA-KGFLNXJKSA-M
XLogP2.71
TPSA321.14 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.92
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

CID 170839222
CID 170839222
4-(benzenesulfonamido)-N-[4-[4-[[4-(benzenesulfonamido)benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 121043668
N-(4-fluoro-2-methoxyphenyl)-4-methylsulfonylbenzamide
CID 32608747
4-ethylsulfonyl-N-[4-[4-[(4-ethylsulfonylbenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 43981188
3-benzamido-4-methoxybenzenesulfonyl chloride
CID 43140030
N-(2-methoxy-5-sulfamoylphenyl)benzamide
CID 2985802
4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate
CID 163874671
3-bromo-N-[4-[4-[(3-bromobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 4030037
4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-[4-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 4136881
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586527
(2S)-2-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
CID 98517911

Frequently Asked Questions

What is the IUPAC name of sodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate?
The IUPAC name of sodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate (CID 135666432) is sodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate?
The canonical SMILES for sodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate is COc1cc(-c2ccc(NC(=O)C(/N=N/c3cc(S(=O)(=O)[O-])cc(NC(=O)c4ccccc4)c3O)C(C)=O)c(OC)c2)ccc1NC(=O)C(/N=N/c1cc(S(C)(=O)=O)ccc1O)C(C)=O.[Na+].
What is the InChIKey of sodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate?
The InChIKey is ALJYWCSPZXLTDA-KGFLNXJKSA-M. The full InChI is InChI=1S/C42H39N7O14S2.Na/c1-22(50)37(48-46-31-19-27(64(5,57)58)13-16-34(31)52)41(55)43-29-14-11-25(17-35(29)62-3)26-12-15-30(36(18-26)63-4)44-42(56)38(23(2)51)49-47-33-21-28(65(59,60)61)20-32(39(33)53)45-40(54)24-9-7-6-8-10-24;/h6-21,37-38,52-53H,1-5H3,(H,43,55)(H,44,56)(H,45,54)(H,59,60,61);/q;+1/p-1/b48-46+,49-47+;.
What are the key properties of sodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate?
sodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate has a molecular weight of 951.92 g/mol, XLogP of 2.71, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-benzamido-4-hydroxy-5-[[1-[4-[4-[[2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-oxobutanoyl]amino]-3-methoxyphenyl]-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonate is sourced from PubChem (CID 135666432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).