N-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide

C17H16BrN3O6S — CID 4124163

IUPACN-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC/N=C/c2cc3c(cc2Br)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16BrN3O6S/c1-11-2-3-13(7-15(11)21(22)23)28(24,25)20-5-4-19-9-12-6-16-17(8-14(12)18)27-10-26-16/h2-3,6-9,20H,4-5,10H2,1H3/b19-9+
InChIKeyOTIMKLBOKXRAJH-DJKKODMXSA-N
MW470.30 g/mol
LogP2.79
Rot. Bonds7

About N-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide

N-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 4124163) has the molecular formula C17H16BrN3O6S and a molecular weight of 470.30 g/mol. Its IUPAC name is N-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID4124163
Molecular FormulaC17H16BrN3O6S
Molecular Weight470.30 g/mol
Exact Mass468.99
IUPAC NameN-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC/N=C/c2cc3c(cc2Br)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16BrN3O6S/c1-11-2-3-13(7-15(11)21(22)23)28(24,25)20-5-4-19-9-12-6-16-17(8-14(12)18)27-10-26-16/h2-3,6-9,20H,4-5,10H2,1H3/b19-9+
InChIKeyOTIMKLBOKXRAJH-DJKKODMXSA-N
XLogP2.79
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide
CID 4646587
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 4824350
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6873841
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole
CID 158841753
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
4-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3-nitrobenzenesulfonamide
CID 7808723
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 18194942
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
CID 118986455

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide (CID 4124163) is N-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC/N=C/c2cc3c(cc2Br)OCO3)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is OTIMKLBOKXRAJH-DJKKODMXSA-N. The full InChI is InChI=1S/C17H16BrN3O6S/c1-11-2-3-13(7-15(11)21(22)23)28(24,25)20-5-4-19-9-12-6-16-17(8-14(12)18)27-10-26-16/h2-3,6-9,20H,4-5,10H2,1H3/b19-9+.
What are the key properties of N-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 470.30 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4124163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).