4-hydroxy-3-[[4-hydroxy-3-(methylamino)phenyl]diazenyl]-5-nitrobenzenesulfonamide

C13H13N5O6S — CID 147913674

IUPAC4-hydroxy-3-[[4-hydroxy-3-(methylamino)phenyl]diazenyl]-5-nitrobenzenesulfonamide
SMILESCNc1cc(/N=N/c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)ccc1O
InChIInChI=1S/C13H13N5O6S/c1-15-9-4-7(2-3-12(9)19)16-17-10-5-8(25(14,23)24)6-11(13(10)20)18(21)22/h2-6,15,19-20H,1H3,(H2,14,23,24)/b17-16+
InChIKeyIGQDJDOKBQYWHO-WUKNDPDISA-N
MW367.34 g/mol
LogP2.11
Rot. Bonds5

About 4-hydroxy-3-[[4-hydroxy-3-(methylamino)phenyl]diazenyl]-5-nitrobenzenesulfonamide

4-hydroxy-3-[[4-hydroxy-3-(methylamino)phenyl]diazenyl]-5-nitrobenzenesulfonamide (PubChem CID 147913674) has the molecular formula C13H13N5O6S and a molecular weight of 367.34 g/mol. Its IUPAC name is 4-hydroxy-3-[[4-hydroxy-3-(methylamino)phenyl]diazenyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-3-[[4-hydroxy-3-(methylamino)phenyl]diazenyl]-5-nitrobenzenesulfonamide
PubChem CID147913674
Molecular FormulaC13H13N5O6S
Molecular Weight367.34 g/mol
Exact Mass367.06
IUPAC Name4-hydroxy-3-[[4-hydroxy-3-(methylamino)phenyl]diazenyl]-5-nitrobenzenesulfonamide
SMILESCNc1cc(/N=N/c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)ccc1O
InChIInChI=1S/C13H13N5O6S/c1-15-9-4-7(2-3-12(9)19)16-17-10-5-8(25(14,23)24)6-11(13(10)20)18(21)22/h2-6,15,19-20H,1H3,(H2,14,23,24)/b17-16+
InChIKeyIGQDJDOKBQYWHO-WUKNDPDISA-N
XLogP2.11
TPSA180.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate
CID 135854074
4-methylsulfonyl-2-[[2-[(2-nitrophenyl)diazenyl]phenyl]diazenyl]phenol
CID 141193213
copper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate
CID 171391214
4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol
CID 136827509
4-hydroxy-N-methoxy-3-nitrobenzenesulfonamide
CID 60700422
CID 137176581
CID 137176581
disodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate
CID 170843316
4-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4077408
4-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135684512
5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 54736299
5-[(3-amino-4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135665142
4-[(2-hydroxy-4-methyl-5-nitro-1H-indol-3-yl)diazenyl]benzenesulfonamide;molecular hydrogen
CID 158281519

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[4-hydroxy-3-(methylamino)phenyl]diazenyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 4-hydroxy-3-[[4-hydroxy-3-(methylamino)phenyl]diazenyl]-5-nitrobenzenesulfonamide (CID 147913674) is 4-hydroxy-3-[[4-hydroxy-3-(methylamino)phenyl]diazenyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-hydroxy-3-[[4-hydroxy-3-(methylamino)phenyl]diazenyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-hydroxy-3-[[4-hydroxy-3-(methylamino)phenyl]diazenyl]-5-nitrobenzenesulfonamide is CNc1cc(/N=N/c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)ccc1O.
What is the InChIKey of 4-hydroxy-3-[[4-hydroxy-3-(methylamino)phenyl]diazenyl]-5-nitrobenzenesulfonamide?
The InChIKey is IGQDJDOKBQYWHO-WUKNDPDISA-N. The full InChI is InChI=1S/C13H13N5O6S/c1-15-9-4-7(2-3-12(9)19)16-17-10-5-8(25(14,23)24)6-11(13(10)20)18(21)22/h2-6,15,19-20H,1H3,(H2,14,23,24)/b17-16+.
What are the key properties of 4-hydroxy-3-[[4-hydroxy-3-(methylamino)phenyl]diazenyl]-5-nitrobenzenesulfonamide?
4-hydroxy-3-[[4-hydroxy-3-(methylamino)phenyl]diazenyl]-5-nitrobenzenesulfonamide has a molecular weight of 367.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[4-hydroxy-3-(methylamino)phenyl]diazenyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 147913674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).