4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide

C14H12N2O6S — CID 169371408

IUPAC4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C14H12N2O6S/c1-9-2-4-10(5-3-9)23(19,20)15-11-6-13-14(22-8-21-13)7-12(11)16(17)18/h2-7,15H,8H2,1H3
InChIKeyXOVUNPIFOIKVAS-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.43
Rot. Bonds4

About 4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide

4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide (PubChem CID 169371408) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is 4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide
PubChem CID169371408
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Name4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C14H12N2O6S/c1-9-2-4-10(5-3-9)23(19,20)15-11-6-13-14(22-8-21-13)7-12(11)16(17)18/h2-7,15H,8H2,1H3
InChIKeyXOVUNPIFOIKVAS-UHFFFAOYSA-N
XLogP2.43
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxin-7-yl]benzenesulfonamide
CID 70139059
N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
CID 169372915
N-(5-fluoro-4-methoxy-2-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373058
4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
CID 115912716
4-methyl-N-[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 169372032
N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
CID 18413392
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 4824350
N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169373053
N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370021
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methylbenzenesulfonamide
CID 16934012
N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide
CID 169370175
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-benzodioxole-5-sulfonamide
CID 110778061

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide (CID 169371408) is 4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc3c(cc2[N+](=O)[O-])OCO3)cc1.
What is the InChIKey of 4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide?
The InChIKey is XOVUNPIFOIKVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c1-9-2-4-10(5-3-9)23(19,20)15-11-6-13-14(22-8-21-13)7-12(11)16(17)18/h2-7,15H,8H2,1H3.
What are the key properties of 4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide?
4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide has a molecular weight of 336.33 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide is sourced from PubChem (CID 169371408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).