N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide

C12H16BrCl2NO2S — CID 80669261

IUPACN-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H16BrCl2NO2S/c1-2-3-7-16(8-6-13)19(17,18)12-9-10(14)4-5-11(12)15/h4-5,9H,2-3,6-8H2,1H3
InChIKeyWFMJDTCVLBKCQO-UHFFFAOYSA-N
MW389.14 g/mol
LogP4.18
Rot. Bonds7

About N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide

N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide (PubChem CID 80669261) has the molecular formula C12H16BrCl2NO2S and a molecular weight of 389.14 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide
PubChem CID80669261
Molecular FormulaC12H16BrCl2NO2S
Molecular Weight389.14 g/mol
Exact Mass386.95
IUPAC NameN-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H16BrCl2NO2S/c1-2-3-7-16(8-6-13)19(17,18)12-9-10(14)4-5-11(12)15/h4-5,9H,2-3,6-8H2,1H3
InChIKeyWFMJDTCVLBKCQO-UHFFFAOYSA-N
XLogP4.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.14
LogP ≤ 54.18
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)-N-butyl-2-chlorobenzenesulfonamide
CID 80668725
N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide
CID 7574217
N-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide
CID 42706463
N-butyl-2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetamide
CID 4233254
N-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid
CID 158708751
2,5-dichloro-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 78970204
N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide
CID 80669345
3-bromo-N-butyl-4-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 106546170
N-[2-(2-bromoethoxy)ethyl]-2,5-dichloro-N-methylbenzenesulfonamide
CID 114242902
2,5-dichloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483777
2-chloro-N-(2-hydroxyethyl)-N-pentyl-5-(trifluoromethyl)benzenesulfonamide
CID 74229500
N-(2-bromoethyl)-3,5-dichloro-N-propylbenzenesulfonamide
CID 80672478

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide (CID 80669261) is N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide is CCCCN(CCBr)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide?
The InChIKey is WFMJDTCVLBKCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrCl2NO2S/c1-2-3-7-16(8-6-13)19(17,18)12-9-10(14)4-5-11(12)15/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide?
N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide has a molecular weight of 389.14 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 80669261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).