3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid

C21H21N4O8PS — CID 89075738

IUPAC3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)Nc1cccc(P(=O)(O)OC)c1
InChIInChI=1S/C21H21N4O8PS/c1-32-20-13-16(25-24-15-6-4-8-18(12-15)35(29,30)31)9-10-19(20)23-21(26)22-14-5-3-7-17(11-14)34(27,28)33-2/h3-13H,1-2H3,(H,27,28)(H2,22,23,26)(H,29,30,31)/b25-24+
InChIKeyLKEQPVAKPRLQLP-OCOZRVBESA-N
MW520.46 g/mol
LogP4.46
Rot. Bonds8

About 3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid

3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid (PubChem CID 89075738) has the molecular formula C21H21N4O8PS and a molecular weight of 520.46 g/mol. Its IUPAC name is 3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
PubChem CID89075738
Molecular FormulaC21H21N4O8PS
Molecular Weight520.46 g/mol
Exact Mass520.08
IUPAC Name3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)Nc1cccc(P(=O)(O)OC)c1
InChIInChI=1S/C21H21N4O8PS/c1-32-20-13-16(25-24-15-6-4-8-18(12-15)35(29,30)31)9-10-19(20)23-21(26)22-14-5-3-7-17(11-14)34(27,28)33-2/h3-13H,1-2H3,(H,27,28)(H2,22,23,26)(H,29,30,31)/b25-24+
InChIKeyLKEQPVAKPRLQLP-OCOZRVBESA-N
XLogP4.46
TPSA175.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid 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

3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
CID 21339241
3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586570
sodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
CID 119057892
dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate
CID 136863325
3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586510
3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
CID 153494430
CID 170844913
CID 170844913
CID 170841644
CID 170841644
4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586527
7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 136784926
1-(4-anilino-2-methoxyphenyl)-3-phenylurea
CID 110179401
1-(3-chlorophenyl)-3-[4-[[4-[(3-chlorophenyl)carbamoylamino]-3-methoxyphenyl]methyl]-2-methoxyphenyl]urea
CID 2252121

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid (CID 89075738) is 3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid is COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)Nc1cccc(P(=O)(O)OC)c1.
What is the InChIKey of 3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
The InChIKey is LKEQPVAKPRLQLP-OCOZRVBESA-N. The full InChI is InChI=1S/C21H21N4O8PS/c1-32-20-13-16(25-24-15-6-4-8-18(12-15)35(29,30)31)9-10-19(20)23-21(26)22-14-5-3-7-17(11-14)34(27,28)33-2/h3-13H,1-2H3,(H,27,28)(H2,22,23,26)(H,29,30,31)/b25-24+.
What are the key properties of 3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 520.46 g/mol, XLogP of 4.46, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 89075738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).