N-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide

C21H17N3O6S — CID 1085164

IUPACN-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1NS(=O)(=O)Cc1ccccc1)OCO2
InChIInChI=1S/C21H17N3O6S/c25-24(26)19-11-21-20(29-14-30-21)10-16(19)12-22-17-8-4-5-9-18(17)23-31(27,28)13-15-6-2-1-3-7-15/h1-12,23H,13-14H2/b22-12+
InChIKeyCZLGOBFEMKXCKU-WSDLNYQXSA-N
MW439.45 g/mol
LogP4.02
Rot. Bonds7

About N-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide

N-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide (PubChem CID 1085164) has the molecular formula C21H17N3O6S and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide
PubChem CID1085164
Molecular FormulaC21H17N3O6S
Molecular Weight439.45 g/mol
Exact Mass439.08
IUPAC NameN-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1NS(=O)(=O)Cc1ccccc1)OCO2
InChIInChI=1S/C21H17N3O6S/c25-24(26)19-11-21-20(29-14-30-21)10-16(19)12-22-17-8-4-5-9-18(17)23-31(27,28)13-15-6-2-1-3-7-15/h1-12,23H,13-14H2/b22-12+
InChIKeyCZLGOBFEMKXCKU-WSDLNYQXSA-N
XLogP4.02
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.02
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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Related Compounds

N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 825715
N-(2-bromo-4-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 1079446
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide
CID 759290
N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 684291
N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 778938
4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol
CID 825693
1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
CID 6175262
2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6177337
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione
CID 759274
4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
CID 1349898
4-chloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
CID 6894032

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide (CID 1085164) is N-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide is O=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1NS(=O)(=O)Cc1ccccc1)OCO2.
What is the InChIKey of N-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is CZLGOBFEMKXCKU-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H17N3O6S/c25-24(26)19-11-21-20(29-14-30-21)10-16(19)12-22-17-8-4-5-9-18(17)23-31(27,28)13-15-6-2-1-3-7-15/h1-12,23H,13-14H2/b22-12+.
What are the key properties of N-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide?
N-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 439.45 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 1085164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).