2-[(3,4-dicyanophenyl)diazenyl]-5-(methanesulfonamido)naphthalene-1-carboxylic acid

C20H13N5O4S — CID 88608280

IUPAC2-[(3,4-dicyanophenyl)diazenyl]-5-(methanesulfonamido)naphthalene-1-carboxylic acid
SMILESCS(=O)(=O)Nc1cccc2c(C(=O)O)c(/N=N/c3ccc(C#N)c(C#N)c3)ccc12
InChIInChI=1S/C20H13N5O4S/c1-30(28,29)25-17-4-2-3-16-15(17)7-8-18(19(16)20(26)27)24-23-14-6-5-12(10-21)13(9-14)11-22/h2-9,25H,1H3,(H,26,27)/b24-23+
InChIKeyUVLSKUQQWMWSTP-WCWDXBQESA-N
MW419.42 g/mol
LogP4.07
Rot. Bonds5

About 2-[(3,4-dicyanophenyl)diazenyl]-5-(methanesulfonamido)naphthalene-1-carboxylic acid

2-[(3,4-dicyanophenyl)diazenyl]-5-(methanesulfonamido)naphthalene-1-carboxylic acid (PubChem CID 88608280) has the molecular formula C20H13N5O4S and a molecular weight of 419.42 g/mol. Its IUPAC name is 2-[(3,4-dicyanophenyl)diazenyl]-5-(methanesulfonamido)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dicyanophenyl)diazenyl]-5-(methanesulfonamido)naphthalene-1-carboxylic acid
PubChem CID88608280
Molecular FormulaC20H13N5O4S
Molecular Weight419.42 g/mol
Exact Mass419.07
IUPAC Name2-[(3,4-dicyanophenyl)diazenyl]-5-(methanesulfonamido)naphthalene-1-carboxylic acid
SMILESCS(=O)(=O)Nc1cccc2c(C(=O)O)c(/N=N/c3ccc(C#N)c(C#N)c3)ccc12
InChIInChI=1S/C20H13N5O4S/c1-30(28,29)25-17-4-2-3-16-15(17)7-8-18(19(16)20(26)27)24-23-14-6-5-12(10-21)13(9-14)11-22/h2-9,25H,1H3,(H,26,27)/b24-23+
InChIKeyUVLSKUQQWMWSTP-WCWDXBQESA-N
XLogP4.07
TPSA155.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dicyanophenyl)diazenyl]-5-(methanesulfonamido)naphthalene-1-carboxylic acid?
The IUPAC name of 2-[(3,4-dicyanophenyl)diazenyl]-5-(methanesulfonamido)naphthalene-1-carboxylic acid (CID 88608280) is 2-[(3,4-dicyanophenyl)diazenyl]-5-(methanesulfonamido)naphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dicyanophenyl)diazenyl]-5-(methanesulfonamido)naphthalene-1-carboxylic acid?
The canonical SMILES for 2-[(3,4-dicyanophenyl)diazenyl]-5-(methanesulfonamido)naphthalene-1-carboxylic acid is CS(=O)(=O)Nc1cccc2c(C(=O)O)c(/N=N/c3ccc(C#N)c(C#N)c3)ccc12.
What is the InChIKey of 2-[(3,4-dicyanophenyl)diazenyl]-5-(methanesulfonamido)naphthalene-1-carboxylic acid?
The InChIKey is UVLSKUQQWMWSTP-WCWDXBQESA-N. The full InChI is InChI=1S/C20H13N5O4S/c1-30(28,29)25-17-4-2-3-16-15(17)7-8-18(19(16)20(26)27)24-23-14-6-5-12(10-21)13(9-14)11-22/h2-9,25H,1H3,(H,26,27)/b24-23+.
What are the key properties of 2-[(3,4-dicyanophenyl)diazenyl]-5-(methanesulfonamido)naphthalene-1-carboxylic acid?
2-[(3,4-dicyanophenyl)diazenyl]-5-(methanesulfonamido)naphthalene-1-carboxylic acid has a molecular weight of 419.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dicyanophenyl)diazenyl]-5-(methanesulfonamido)naphthalene-1-carboxylic acid is sourced from PubChem (CID 88608280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).