N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide

C15H13BrN2O4S — CID 6873841

IUPACN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C15H13BrN2O4S/c1-10-2-4-12(5-3-10)23(19,20)18-17-8-11-6-14-15(7-13(11)16)22-9-21-14/h2-8,18H,9H2,1H3/b17-8+
InChIKeyKOIOEOYEOXPWEI-CAOOACKPSA-N
MW397.25 g/mol
LogP2.80
Rot. Bonds4

About N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 6873841) has the molecular formula C15H13BrN2O4S and a molecular weight of 397.25 g/mol. Its IUPAC name is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID6873841
Molecular FormulaC15H13BrN2O4S
Molecular Weight397.25 g/mol
Exact Mass395.98
IUPAC NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C15H13BrN2O4S/c1-10-2-4-12(5-3-10)23(19,20)18-17-8-11-6-14-15(7-13(11)16)22-9-21-14/h2-8,18H,9H2,1H3/b17-8+
InChIKeyKOIOEOYEOXPWEI-CAOOACKPSA-N
XLogP2.80
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 1283271
N-[(2-bromo-4-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 171034814
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135541690
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
N-[(2,4-dichlorophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 668213
N-[(2-iodophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 4113219
N-[(2-fluoro-4-methylphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 174212459
N-[(4-chloro-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 171035196
N-[(E)-[2-(fluoromethyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 10357801
1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine
CID 1377883
N-[(2-benzylphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 175789104

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide (CID 6873841) is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2Br)OCO3)cc1.
What is the InChIKey of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is KOIOEOYEOXPWEI-CAOOACKPSA-N. The full InChI is InChI=1S/C15H13BrN2O4S/c1-10-2-4-12(5-3-10)23(19,20)18-17-8-11-6-14-15(7-13(11)16)22-9-21-14/h2-8,18H,9H2,1H3/b17-8+.
What are the key properties of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 397.25 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6873841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).