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

C14H10ClN3O6S — CID 1349898

IUPAC4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1cc2c(cc1C=NNS(=O)(=O)c1ccc(Cl)cc1)OCO2
InChIInChI=1S/C14H10ClN3O6S/c15-10-1-3-11(4-2-10)25(21,22)17-16-7-9-5-13-14(24-8-23-13)6-12(9)18(19)20/h1-7,17H,8H2
InChIKeyIVSVWRYYZMJUCB-UHFFFAOYSA-N
MW383.77 g/mol
LogP2.29
Rot. Bonds5

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

4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide (PubChem CID 1349898) has the molecular formula C14H10ClN3O6S and a molecular weight of 383.77 g/mol. Its IUPAC name is 4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
PubChem CID1349898
Molecular FormulaC14H10ClN3O6S
Molecular Weight383.77 g/mol
Exact Mass383.00
IUPAC Name4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1cc2c(cc1C=NNS(=O)(=O)c1ccc(Cl)cc1)OCO2
InChIInChI=1S/C14H10ClN3O6S/c15-10-1-3-11(4-2-10)25(21,22)17-16-7-9-5-13-14(24-8-23-13)6-12(9)18(19)20/h1-7,17H,8H2
InChIKeyIVSVWRYYZMJUCB-UHFFFAOYSA-N
XLogP2.29
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.77
LogP ≤ 52.29
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

4-chloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
CID 6894032
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-chlorobenzenesulfonamide
CID 696656
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 1283271
3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline
CID 9069299
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6873841
3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126022966
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
4-chloro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide
CID 6894037
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
CID 135747210
4-bromo-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 3926873
N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 825715

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide (CID 1349898) is 4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide is O=[N+]([O-])c1cc2c(cc1C=NNS(=O)(=O)c1ccc(Cl)cc1)OCO2.
What is the InChIKey of 4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide?
The InChIKey is IVSVWRYYZMJUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O6S/c15-10-1-3-11(4-2-10)25(21,22)17-16-7-9-5-13-14(24-8-23-13)6-12(9)18(19)20/h1-7,17H,8H2.
What are the key properties of 4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide?
4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide has a molecular weight of 383.77 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 1349898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).