N-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide

C9H9BrF2N2O4S — CID 114189095

IUPACN-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide
SMILESCN(CCBr)S(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C9H9BrF2N2O4S/c1-13(3-2-10)19(17,18)9-5-8(14(15)16)6(11)4-7(9)12/h4-5H,2-3H2,1H3
InChIKeyAANOFXQIRDVWSN-UHFFFAOYSA-N
MW359.15 g/mol
LogP1.89
Rot. Bonds5

About N-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide

N-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide (PubChem CID 114189095) has the molecular formula C9H9BrF2N2O4S and a molecular weight of 359.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide
PubChem CID114189095
Molecular FormulaC9H9BrF2N2O4S
Molecular Weight359.15 g/mol
Exact Mass357.94
IUPAC NameN-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide
SMILESCN(CCBr)S(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C9H9BrF2N2O4S/c1-13(3-2-10)19(17,18)9-5-8(14(15)16)6(11)4-7(9)12/h4-5H,2-3H2,1H3
InChIKeyAANOFXQIRDVWSN-UHFFFAOYSA-N
XLogP1.89
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.15
LogP ≤ 51.89
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

1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256
N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 62687899
N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 106441866
N-(2-bromoethyl)-2,4,6-trifluoro-N-methylbenzenesulfonamide
CID 80670108
2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 60660783
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
5-bromo-N-butyl-N-methyl-2-nitrobenzenesulfonamide
CID 54902614
4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide
CID 115967662
N-(3-bromopropyl)-2,4-difluoro-N-methylbenzenesulfonamide
CID 106441786
N-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide
CID 29040571
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid
CID 82843672
N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide
CID 66170537

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide (CID 114189095) is N-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide is CN(CCBr)S(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of N-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide?
The InChIKey is AANOFXQIRDVWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2N2O4S/c1-13(3-2-10)19(17,18)9-5-8(14(15)16)6(11)4-7(9)12/h4-5H,2-3H2,1H3.
What are the key properties of N-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide?
N-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide has a molecular weight of 359.15 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 114189095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).