N-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide

C14H18BrF2NO2S — CID 80669895

IUPACN-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(c1cc(F)ccc1F)N(CCBr)C1CCCCC1
InChIInChI=1S/C14H18BrF2NO2S/c15-8-9-18(12-4-2-1-3-5-12)21(19,20)14-10-11(16)6-7-13(14)17/h6-7,10,12H,1-5,8-9H2
InChIKeyLDORHHISMJVOHA-UHFFFAOYSA-N
MW382.27 g/mol
LogP3.68
Rot. Bonds5

About N-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide

N-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide (PubChem CID 80669895) has the molecular formula C14H18BrF2NO2S and a molecular weight of 382.27 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide
PubChem CID80669895
Molecular FormulaC14H18BrF2NO2S
Molecular Weight382.27 g/mol
Exact Mass381.02
IUPAC NameN-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(c1cc(F)ccc1F)N(CCBr)C1CCCCC1
InChIInChI=1S/C14H18BrF2NO2S/c15-8-9-18(12-4-2-1-3-5-12)21(19,20)14-10-11(16)6-7-13(14)17/h6-7,10,12H,1-5,8-9H2
InChIKeyLDORHHISMJVOHA-UHFFFAOYSA-N
XLogP3.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide (CID 80669895) is N-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide is O=S(=O)(c1cc(F)ccc1F)N(CCBr)C1CCCCC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide?
The InChIKey is LDORHHISMJVOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO2S/c15-8-9-18(12-4-2-1-3-5-12)21(19,20)14-10-11(16)6-7-13(14)17/h6-7,10,12H,1-5,8-9H2.
What are the key properties of N-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide?
N-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide has a molecular weight of 382.27 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 80669895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).