N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide

C9H11BrN2O4S — CID 106441866

IUPACN-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(CCBr)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11BrN2O4S/c1-11(7-6-10)17(15,16)9-4-2-8(3-5-9)12(13)14/h2-5H,6-7H2,1H3
InChIKeyGVAQVBUHDVAKKV-UHFFFAOYSA-N
MW323.17 g/mol
LogP1.61
Rot. Bonds5

About N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide

N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 106441866) has the molecular formula C9H11BrN2O4S and a molecular weight of 323.17 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide
PubChem CID106441866
Molecular FormulaC9H11BrN2O4S
Molecular Weight323.17 g/mol
Exact Mass321.96
IUPAC NameN-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(CCBr)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11BrN2O4S/c1-11(7-6-10)17(15,16)9-4-2-8(3-5-9)12(13)14/h2-5H,6-7H2,1H3
InChIKeyGVAQVBUHDVAKKV-UHFFFAOYSA-N
XLogP1.61
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-bromo-N-methyl-4-nitrobenzenesulfonamide
CID 134996291
N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 23104465
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607399
3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide
CID 80668985
N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide
CID 154451677
N-tert-butyl-2-[methyl-(4-nitrophenyl)sulfonylamino]acetamide
CID 9189054
N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64518617
N-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide
CID 31818110
N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 165493951
N-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide
CID 114189095
1-(3-bromopropylsulfonyl)-4-nitrobenzene
CID 43439252
N-methyl-4-[[methyl-(4-nitrophenyl)sulfonylamino]methyl]benzamide
CID 26541991

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide (CID 106441866) is N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide is CN(CCBr)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is GVAQVBUHDVAKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O4S/c1-11(7-6-10)17(15,16)9-4-2-8(3-5-9)12(13)14/h2-5H,6-7H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide?
N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 323.17 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 106441866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).