3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid

C20H18N4O5S — CID 143586570

IUPAC3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)c1ccc(N)cc1
InChIInChI=1S/C20H18N4O5S/c1-29-19-12-16(24-23-15-3-2-4-17(11-15)30(26,27)28)9-10-18(19)22-20(25)13-5-7-14(21)8-6-13/h2-12H,21H2,1H3,(H,22,25)(H,26,27,28)/b24-23+
InChIKeyWVDPKPWNMKMOQZ-WCWDXBQESA-N
MW426.45 g/mol
LogP4.19
Rot. Bonds6

About 3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid

3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid (PubChem CID 143586570) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
PubChem CID143586570
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)c1ccc(N)cc1
InChIInChI=1S/C20H18N4O5S/c1-29-19-12-16(24-23-15-3-2-4-17(11-15)30(26,27)28)9-10-18(19)22-20(25)13-5-7-14(21)8-6-13/h2-12H,21H2,1H3,(H,22,25)(H,26,27,28)/b24-23+
InChIKeyWVDPKPWNMKMOQZ-WCWDXBQESA-N
XLogP4.19
TPSA143.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586510
3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
CID 21339241
4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586527
dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate
CID 136863325
3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 89075738
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
4-amino-N-(2,4-dimethoxyphenyl)benzamide
CID 8566750
CID 170841644
CID 170841644
4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
CID 88756347
N-(4-amino-2-methoxyphenyl)-4-methylsulfanylbenzamide
CID 79215059
3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid
CID 139946873
3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid
CID 139945414

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid (CID 143586570) is 3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid is COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)c1ccc(N)cc1.
What is the InChIKey of 3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
The InChIKey is WVDPKPWNMKMOQZ-WCWDXBQESA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-29-19-12-16(24-23-15-3-2-4-17(11-15)30(26,27)28)9-10-18(19)22-20(25)13-5-7-14(21)8-6-13/h2-12H,21H2,1H3,(H,22,25)(H,26,27,28)/b24-23+.
What are the key properties of 3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?
3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 426.45 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 143586570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).