N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide

C17H14N2O4S — CID 10382740

IUPACN-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2=C(N)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H14N2O4S/c1-10-6-8-11(9-7-10)24(22,23)19-15-14(18)16(20)12-4-2-3-5-13(12)17(15)21/h2-9,19H,18H2,1H3
InChIKeyFPKBXWUFXJORMD-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.52
Rot. Bonds3

About N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide

N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide (PubChem CID 10382740) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide
PubChem CID10382740
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC NameN-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2=C(N)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H14N2O4S/c1-10-6-8-11(9-7-10)24(22,23)19-15-14(18)16(20)12-4-2-3-5-13(12)17(15)21/h2-9,19H,18H2,1H3
InChIKeyFPKBXWUFXJORMD-UHFFFAOYSA-N
XLogP1.52
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
N-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 46187764
2,3-diaminonaphthalene-1,4-dione
CID 4167268
4-methylbenzenesulfonohydrazide
CID 15303
N-[6-(2-ethylphenyl)pyridazin-3-yl]-4-methylbenzenesulfonamide
CID 162643157
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
4-methyl-N-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]diazenyl]phenyl]benzenesulfonamide
CID 102274853
N-[4-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)sulfamoyl]phenyl]acetamide
CID 3594745
4-methyl-N-(2-methyl-1,1-dioxo-3-pyrrolidin-1-yl-1λ6,2-benzothiazin-4-yl)benzenesulfonamide
CID 14639319
N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide
CID 169371037
N-(3-amino-1H-isoindol-2-ium-2-yl)-4-methylbenzenesulfonamide
CID 2319304

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide (CID 10382740) is N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2=C(N)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is FPKBXWUFXJORMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-10-6-8-11(9-7-10)24(22,23)19-15-14(18)16(20)12-4-2-3-5-13(12)17(15)21/h2-9,19H,18H2,1H3.
What are the key properties of N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide?
N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 342.38 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 10382740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).