N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide

C14H13BrN2O4S — CID 23104465

IUPACN-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(N(CCBr)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H13BrN2O4S/c15-10-11-16(12-6-8-13(9-7-12)17(18)19)22(20,21)14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyABYUSKIAMNQWLK-UHFFFAOYSA-N
MW385.24 g/mol
LogP3.18
Rot. Bonds6

About N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide

N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide (PubChem CID 23104465) has the molecular formula C14H13BrN2O4S and a molecular weight of 385.24 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide
PubChem CID23104465
Molecular FormulaC14H13BrN2O4S
Molecular Weight385.24 g/mol
Exact Mass383.98
IUPAC NameN-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(N(CCBr)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H13BrN2O4S/c15-10-11-16(12-6-8-13(9-7-12)17(18)19)22(20,21)14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyABYUSKIAMNQWLK-UHFFFAOYSA-N
XLogP3.18
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 53.18
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-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
N-(2-hydrazinyl-2-oxoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 91671587
N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 106441866
N-(4-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2897373
N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2287761
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 2955108
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-bromophenyl)acetamide
CID 2889303
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 2899810
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-cyclopentylacetamide
CID 2883874
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide
CID 7439020
N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 86258856
N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2884454

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide (CID 23104465) is N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide is O=[N+]([O-])c1ccc(N(CCBr)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide?
The InChIKey is ABYUSKIAMNQWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4S/c15-10-11-16(12-6-8-13(9-7-12)17(18)19)22(20,21)14-4-2-1-3-5-14/h1-9H,10-11H2.
What are the key properties of N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide?
N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide has a molecular weight of 385.24 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 23104465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).