2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid

C20H17N3O4S — CID 4144466

IUPAC2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid
SMILESCc1ccc(/N=N/c2ccc(NC(=O)c3ccccc3S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C20H17N3O4S/c1-14-6-8-16(9-7-14)22-23-17-12-10-15(11-13-17)21-20(24)18-4-2-3-5-19(18)28(25,26)27/h2-13H,1H3,(H,21,24)(H,25,26,27)/b23-22+
InChIKeyJPKAEFVGMSPZLZ-GHVJWSGMSA-N
MW395.44 g/mol
LogP4.91
Rot. Bonds5

About 2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid

2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid (PubChem CID 4144466) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid
PubChem CID4144466
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid
SMILESCc1ccc(/N=N/c2ccc(NC(=O)c3ccccc3S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C20H17N3O4S/c1-14-6-8-16(9-7-14)22-23-17-12-10-15(11-13-17)21-20(24)18-4-2-3-5-19(18)28(25,26)27/h2-13H,1H3,(H,21,24)(H,25,26,27)/b23-22+
InChIKeyJPKAEFVGMSPZLZ-GHVJWSGMSA-N
XLogP4.91
TPSA108.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-ethylsulfonyl-N-(4-methylphenyl)benzamide
CID 17414707
N-(4-acetamidophenyl)-2-methylsulfonylbenzamide
CID 8701377
N-(4-methylphenyl)-2-(2-nitrophenyl)sulfonylbenzamide
CID 126183020
N-(4-methylphenyl)-2-methylsulfinylbenzamide
CID 12718460
N-(4-methylphenyl)-2-(propylamino)benzamide
CID 62166798
2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoate
CID 155766667
2-ethyl-N-(4-methylphenyl)benzamide
CID 20613365
2-(ethylsulfonylamino)-N-(4-methylphenyl)benzamide
CID 51179285
2-[[2-(4-methylanilino)-2-oxoethyl]amino]-N-(4-methylphenyl)benzamide
CID 9106347
ethyl 4-[(2-methylsulfonylbenzoyl)amino]benzoate
CID 7267042
4-[(2-methoxybenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139945406
magnesium bis(2-sulfobenzoate)
CID 141193251

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid?
The IUPAC name of 2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid (CID 4144466) is 2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid?
The canonical SMILES for 2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid is Cc1ccc(/N=N/c2ccc(NC(=O)c3ccccc3S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid?
The InChIKey is JPKAEFVGMSPZLZ-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-14-6-8-16(9-7-14)22-23-17-12-10-15(11-13-17)21-20(24)18-4-2-3-5-19(18)28(25,26)27/h2-13H,1H3,(H,21,24)(H,25,26,27)/b23-22+.
What are the key properties of 2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid?
2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid has a molecular weight of 395.44 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid is sourced from PubChem (CID 4144466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).