4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol

C13H16N2O4S — CID 174437033

IUPAC4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol
SMILESCc1cccc(O)c1O.Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C7H8O2.C6H8N2O2S/c1-5-3-2-4-6(8)7(5)9;7-5-1-3-6(4-2-5)11(8,9)10/h2-4,8-9H,1H3;1-4H,7H2,(H2,8,9,10)
InChIKeyYRPPLXFWGLQJOL-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.32
Rot. Bonds1

About 4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol

4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol (PubChem CID 174437033) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol.

Molecular Properties

Compound Name4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol
PubChem CID174437033
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol
SMILESCc1cccc(O)c1O.Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C7H8O2.C6H8N2O2S/c1-5-3-2-4-6(8)7(5)9;7-5-1-3-6(4-2-5)11(8,9)10/h2-4,8-9H,1H3;1-4H,7H2,(H2,8,9,10)
InChIKeyYRPPLXFWGLQJOL-UHFFFAOYSA-N
XLogP1.32
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-aminobenzenesulfonic acid;2-methylphenol
CID 88815344
4-aminobenzenesulfonamide;fluoromethane
CID 159574204
CID 159358457
CID 159358457
3-methylbenzene-1,2-diol
CID 135381405
acetamide;4-aminobenzenesulfonamide
CID 175093651
sodium;4-aminobenzenesulfonamide;hydride
CID 173094657
4-aminobenzenesulfonamide;azanylidyneazanium
CID 21219865
sodium;3-methylbenzene-1,2-diol;chloride
CID 174915760
4-acetylbenzenesulfonamide;4-aminobenzenesulfonamide
CID 158952098
4-aminobenzenesulfonamide;fluoroform
CID 121362415
3-methylbenzene-1,2-diol;oxalic acid
CID 174606670
4-aminobenzenesulfonamide;2-(4-sulfamoylphenyl)guanidine
CID 69140999

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol?
The IUPAC name of 4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol (CID 174437033) is 4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol.
What is the SMILES notation for 4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol?
The canonical SMILES for 4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol is Cc1cccc(O)c1O.Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol?
The InChIKey is YRPPLXFWGLQJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2.C6H8N2O2S/c1-5-3-2-4-6(8)7(5)9;7-5-1-3-6(4-2-5)11(8,9)10/h2-4,8-9H,1H3;1-4H,7H2,(H2,8,9,10).
What are the key properties of 4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol?
4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol has a molecular weight of 296.35 g/mol, XLogP of 1.32, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol is sourced from PubChem (CID 174437033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).