N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide

C14H12N2O6S — CID 591056

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H12N2O6S/c17-16(18)11-2-4-12(5-3-11)23(19,20)15-8-10-1-6-13-14(7-10)22-9-21-13/h1-7,15H,8-9H2
InChIKeyQBSBUPQVAFPGBP-UHFFFAOYSA-N
MW336.33 g/mol
LogP1.80
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide (PubChem CID 591056) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide
PubChem CID591056
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H12N2O6S/c17-16(18)11-2-4-12(5-3-11)23(19,20)15-8-10-1-6-13-14(7-10)22-9-21-13/h1-7,15H,8-9H2
InChIKeyQBSBUPQVAFPGBP-UHFFFAOYSA-N
XLogP1.80
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide (CID 591056) is N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide?
The InChIKey is QBSBUPQVAFPGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c17-16(18)11-2-4-12(5-3-11)23(19,20)15-8-10-1-6-13-14(7-10)22-9-21-13/h1-7,15H,8-9H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide has a molecular weight of 336.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 591056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).