3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid

C20H20N4O4S — CID 20665071

IUPAC3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid
SMILESCc1ccc(/N=N/c2cc3c(C)cc(C)cc3cc2S(=O)(=O)O)c(NC(N)=O)c1
InChIInChI=1S/C20H20N4O4S/c1-11-4-5-16(17(8-11)22-20(21)25)23-24-18-10-15-13(3)6-12(2)7-14(15)9-19(18)29(26,27)28/h4-10H,1-3H3,(H3,21,22,25)(H,26,27,28)/b24-23+
InChIKeyFNMICGFPUQQUSM-WCWDXBQESA-N
MW412.47 g/mol
LogP4.92
Rot. Bonds4

About 3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid

3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid (PubChem CID 20665071) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid
PubChem CID20665071
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid
SMILESCc1ccc(/N=N/c2cc3c(C)cc(C)cc3cc2S(=O)(=O)O)c(NC(N)=O)c1
InChIInChI=1S/C20H20N4O4S/c1-11-4-5-16(17(8-11)22-20(21)25)23-24-18-10-15-13(3)6-12(2)7-14(15)9-19(18)29(26,27)28/h4-10H,1-3H3,(H3,21,22,25)(H,26,27,28)/b24-23+
InChIKeyFNMICGFPUQQUSM-WCWDXBQESA-N
XLogP4.92
TPSA134.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid
CID 20665075
7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
CID 20764585
[2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-5-methylphenyl]urea
CID 157197459
2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 20741761
2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid
CID 58112450
3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
CID 23546625
2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid
CID 135714424
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435
2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate
CID 157271428
1-[4-(3-acetamidoanilino)-6-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
CID 101373209
7-[[4-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(phenylcarbamoylamino)phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid
CID 20665079
4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136863141

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid?
The IUPAC name of 3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid (CID 20665071) is 3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid?
The canonical SMILES for 3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid is Cc1ccc(/N=N/c2cc3c(C)cc(C)cc3cc2S(=O)(=O)O)c(NC(N)=O)c1.
What is the InChIKey of 3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid?
The InChIKey is FNMICGFPUQQUSM-WCWDXBQESA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-11-4-5-16(17(8-11)22-20(21)25)23-24-18-10-15-13(3)6-12(2)7-14(15)9-19(18)29(26,27)28/h4-10H,1-3H3,(H3,21,22,25)(H,26,27,28)/b24-23+.
What are the key properties of 3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid?
3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid has a molecular weight of 412.47 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 20665071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).