4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide

C15H13N3O6S — CID 5450736

IUPAC4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C15H13N3O6S/c1-10-2-4-12(5-3-10)25(21,22)17-16-8-11-6-14-15(24-9-23-14)7-13(11)18(19)20/h2-8,17H,9H2,1H3/b16-8-
InChIKeyRDNGXONFJJHMHB-PXNMLYILSA-N
MW363.35 g/mol
LogP1.94
Rot. Bonds5

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

4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide (PubChem CID 5450736) has the molecular formula C15H13N3O6S and a molecular weight of 363.35 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
PubChem CID5450736
Molecular FormulaC15H13N3O6S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Name4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C15H13N3O6S/c1-10-2-4-12(5-3-10)25(21,22)17-16-8-11-6-14-15(24-9-23-14)7-13(11)18(19)20/h2-8,17H,9H2,1H3/b16-8-
InChIKeyRDNGXONFJJHMHB-PXNMLYILSA-N
XLogP1.94
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide (CID 5450736) is 4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)cc1.
What is the InChIKey of 4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide?
The InChIKey is RDNGXONFJJHMHB-PXNMLYILSA-N. The full InChI is InChI=1S/C15H13N3O6S/c1-10-2-4-12(5-3-10)25(21,22)17-16-8-11-6-14-15(24-9-23-14)7-13(11)18(19)20/h2-8,17H,9H2,1H3/b16-8-.
What are the key properties of 4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide?
4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide has a molecular weight of 363.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 5450736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).