3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid

C22H22N6O7S2 — CID 23546625

IUPAC3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCc1ccc(/N=N/c2cc(C)c(/N=N/c3cc(S(=O)(=O)O)ccc3SOOO)cc2C)c(NC(N)=O)c1
InChIInChI=1S/C22H22N6O7S2/c1-12-4-6-16(19(8-12)24-22(23)29)25-26-17-9-14(3)18(10-13(17)2)27-28-20-11-15(37(31,32)33)5-7-21(20)36-35-34-30/h4-11,30H,1-3H3,(H3,23,24,29)(H,31,32,33)/b26-25+,28-27+
InChIKeyFHZUTOKUXVMZNB-PAMTUDGESA-N
MW546.59 g/mol
LogP6.61
Rot. Bonds9

About 3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid

3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 23546625) has the molecular formula C22H22N6O7S2 and a molecular weight of 546.59 g/mol. Its IUPAC name is 3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
PubChem CID23546625
Molecular FormulaC22H22N6O7S2
Molecular Weight546.59 g/mol
Exact Mass546.10
IUPAC Name3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCc1ccc(/N=N/c2cc(C)c(/N=N/c3cc(S(=O)(=O)O)ccc3SOOO)cc2C)c(NC(N)=O)c1
InChIInChI=1S/C22H22N6O7S2/c1-12-4-6-16(19(8-12)24-22(23)29)25-26-17-9-14(3)18(10-13(17)2)27-28-20-11-15(37(31,32)33)5-7-21(20)36-35-34-30/h4-11,30H,1-3H3,(H3,23,24,29)(H,31,32,33)/b26-25+,28-27+
InChIKeyFHZUTOKUXVMZNB-PAMTUDGESA-N
XLogP6.61
TPSA197.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid
CID 20741797
[2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-5-methylphenyl]urea
CID 157197459
4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 58914091
3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid
CID 20665071
7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
CID 20764585
sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 54609884
3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59944695
4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 20764501
2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59836714
4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 135979714
3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid
CID 136638169
2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 20741761

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The IUPAC name of 3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid (CID 23546625) is 3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for 3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The canonical SMILES for 3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid is Cc1ccc(/N=N/c2cc(C)c(/N=N/c3cc(S(=O)(=O)O)ccc3SOOO)cc2C)c(NC(N)=O)c1.
What is the InChIKey of 3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The InChIKey is FHZUTOKUXVMZNB-PAMTUDGESA-N. The full InChI is InChI=1S/C22H22N6O7S2/c1-12-4-6-16(19(8-12)24-22(23)29)25-26-17-9-14(3)18(10-13(17)2)27-28-20-11-15(37(31,32)33)5-7-21(20)36-35-34-30/h4-11,30H,1-3H3,(H3,23,24,29)(H,31,32,33)/b26-25+,28-27+.
What are the key properties of 3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 546.59 g/mol, XLogP of 6.61, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 23546625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).