2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid

C20H23N3O8S2 — CID 88802714

IUPAC2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)CCS(=O)(=O)O)cc2)c(C)cc1NC(=O)CC(C)=O
InChIInChI=1S/C20H23N3O8S2/c1-13-10-18(21-20(25)11-14(2)24)19(31-3)12-17(13)23-22-15-4-6-16(7-5-15)32(26,27)8-9-33(28,29)30/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,25)(H,28,29,30)/b23-22+
InChIKeyKJVXGXIWFJJRGA-GHVJWSGMSA-N
MW497.55 g/mol
LogP3.00
Rot. Bonds10

About 2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid

2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid (PubChem CID 88802714) has the molecular formula C20H23N3O8S2 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid
PubChem CID88802714
Molecular FormulaC20H23N3O8S2
Molecular Weight497.55 g/mol
Exact Mass497.09
IUPAC Name2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)CCS(=O)(=O)O)cc2)c(C)cc1NC(=O)CC(C)=O
InChIInChI=1S/C20H23N3O8S2/c1-13-10-18(21-20(25)11-14(2)24)19(31-3)12-17(13)23-22-15-4-6-16(7-5-15)32(26,27)8-9-33(28,29)30/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,25)(H,28,29,30)/b23-22+
InChIKeyKJVXGXIWFJJRGA-GHVJWSGMSA-N
XLogP3.00
TPSA168.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid
CID 145189934
5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid
CID 18365872
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methylphenyl)sulfonylacetamide
CID 4235216
CID 170841645
CID 170841645
4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 134334870
5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid
CID 3020222
6-[[4-[[4-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 134334872
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 23513212
methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 160838474
4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136735939
[4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid
CID 59012394

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid?
The IUPAC name of 2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid (CID 88802714) is 2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid.
What is the SMILES notation for 2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid?
The canonical SMILES for 2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid is COc1cc(/N=N/c2ccc(S(=O)(=O)CCS(=O)(=O)O)cc2)c(C)cc1NC(=O)CC(C)=O.
What is the InChIKey of 2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid?
The InChIKey is KJVXGXIWFJJRGA-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H23N3O8S2/c1-13-10-18(21-20(25)11-14(2)24)19(31-3)12-17(13)23-22-15-4-6-16(7-5-15)32(26,27)8-9-33(28,29)30/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,25)(H,28,29,30)/b23-22+.
What are the key properties of 2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid?
2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid has a molecular weight of 497.55 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid is sourced from PubChem (CID 88802714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).