N-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C10H9BrCl2F3NO2S — CID 107492915

IUPACN-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N(CCBr)CC(F)(F)F
InChIInChI=1S/C10H9BrCl2F3NO2S/c11-3-4-17(6-10(14,15)16)20(18,19)7-1-2-8(12)9(13)5-7/h1-2,5H,3-4,6H2
InChIKeyIJXIBGCWJPWRKA-UHFFFAOYSA-N
MW415.06 g/mol
LogP3.94
Rot. Bonds5

About N-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

N-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 107492915) has the molecular formula C10H9BrCl2F3NO2S and a molecular weight of 415.06 g/mol. Its IUPAC name is N-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID107492915
Molecular FormulaC10H9BrCl2F3NO2S
Molecular Weight415.06 g/mol
Exact Mass412.89
IUPAC NameN-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N(CCBr)CC(F)(F)F
InChIInChI=1S/C10H9BrCl2F3NO2S/c11-3-4-17(6-10(14,15)16)20(18,19)7-1-2-8(12)9(13)5-7/h1-2,5H,3-4,6H2
InChIKeyIJXIBGCWJPWRKA-UHFFFAOYSA-N
XLogP3.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.06
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107492988
N-(2-bromoethyl)-5-fluoro-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
CID 107492981
2-[(3-chloro-4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261953
N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide
CID 114172631
3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide
CID 63397566
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 107492994
3,4-dichloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)benzenesulfonamide
CID 107492813
N-(2-bromoethyl)-2-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 107492483
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387697
N-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107492914
3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115328994
3,4-dichloro-N-(3,4-dichlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 4661630

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 107492915) is N-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is O=S(=O)(c1ccc(Cl)c(Cl)c1)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is IJXIBGCWJPWRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2F3NO2S/c11-3-4-17(6-10(14,15)16)20(18,19)7-1-2-8(12)9(13)5-7/h1-2,5H,3-4,6H2.
What are the key properties of N-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
N-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 415.06 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 107492915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).