7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C20H17N3O7S2 — CID 136785035

IUPAC7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESC=CS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(C)=O)ccc3c2O)cc1
InChIInChI=1S/C20H17N3O7S2/c1-3-31(26,27)16-7-4-14(5-8-16)22-23-19-18(32(28,29)30)11-13-10-15(21-12(2)24)6-9-17(13)20(19)25/h3-11,25H,1H2,2H3,(H,21,24)(H,28,29,30)/b23-22+
InChIKeyIKPBEHITGJHXCO-GHVJWSGMSA-N
MW475.50 g/mol
LogP4.08
Rot. Bonds6

About 7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 136785035) has the molecular formula C20H17N3O7S2 and a molecular weight of 475.50 g/mol. Its IUPAC name is 7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID136785035
Molecular FormulaC20H17N3O7S2
Molecular Weight475.50 g/mol
Exact Mass475.05
IUPAC Name7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESC=CS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(C)=O)ccc3c2O)cc1
InChIInChI=1S/C20H17N3O7S2/c1-3-31(26,27)16-7-4-14(5-8-16)22-23-19-18(32(28,29)30)11-13-10-15(21-12(2)24)6-9-17(13)20(19)25/h3-11,25H,1H2,2H3,(H,21,24)(H,28,29,30)/b23-22+
InChIKeyIKPBEHITGJHXCO-GHVJWSGMSA-N
XLogP4.08
TPSA162.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.08
H-Bond Donors ≤ 53
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 165363030
4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 144549463
3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 136917498
3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid
CID 136603061
sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421961
CID 170843193
CID 170843193
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136756806
7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137230739
CID 137180855
CID 137180855
7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
CID 170845776
CID 170845776
5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136898726

Frequently Asked Questions

What is the IUPAC name of 7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 136785035) is 7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is C=CS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(C)=O)ccc3c2O)cc1.
What is the InChIKey of 7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is IKPBEHITGJHXCO-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H17N3O7S2/c1-3-31(26,27)16-7-4-14(5-8-16)22-23-19-18(32(28,29)30)11-13-10-15(21-12(2)24)6-9-17(13)20(19)25/h3-11,25H,1H2,2H3,(H,21,24)(H,28,29,30)/b23-22+.
What are the key properties of 7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 475.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 136785035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).