N-bromo-N-butyl-2-chloroethanesulfonamide

C6H13BrClNO2S — CID 118574640

IUPACN-bromo-N-butyl-2-chloroethanesulfonamide
SMILESCCCCN(Br)S(=O)(=O)CCCl
InChIInChI=1S/C6H13BrClNO2S/c1-2-3-5-9(7)12(10,11)6-4-8/h2-6H2,1H3
InChIKeyGJOQKRTVJWZIMQ-UHFFFAOYSA-N
MW278.60 g/mol
LogP1.97
Rot. Bonds6

About N-bromo-N-butyl-2-chloroethanesulfonamide

N-bromo-N-butyl-2-chloroethanesulfonamide (PubChem CID 118574640) has the molecular formula C6H13BrClNO2S and a molecular weight of 278.60 g/mol. Its IUPAC name is N-bromo-N-butyl-2-chloroethanesulfonamide.

Molecular Properties

Compound NameN-bromo-N-butyl-2-chloroethanesulfonamide
PubChem CID118574640
Molecular FormulaC6H13BrClNO2S
Molecular Weight278.60 g/mol
Exact Mass276.95
IUPAC NameN-bromo-N-butyl-2-chloroethanesulfonamide
SMILESCCCCN(Br)S(=O)(=O)CCCl
InChIInChI=1S/C6H13BrClNO2S/c1-2-3-5-9(7)12(10,11)6-4-8/h2-6H2,1H3
InChIKeyGJOQKRTVJWZIMQ-UHFFFAOYSA-N
XLogP1.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.60
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-bromo-N-butyl-1-fluoromethanesulfonamide
CID 118574641
N-butyl-1-chloro-N-methylmethanesulfonamide
CID 63666140
N-(2-chloroethyl)-N-(diethylsulfamoyl)butan-1-amine
CID 63396851
N-butyl-3-chloro-N-phenylpropane-1-sulfonamide
CID 43654480
bromomethane;N,N-dibutylbutan-1-amine
CID 87916924
N,N-dipentylethanesulfonamide
CID 3453334
N-butyl-N-methylsulfamoyl chloride
CID 16770019
2-chloro-N,N-bis(2-hydroxyethyl)ethanesulfonamide
CID 107651201
1-chlorooctane;sulfuryl dichloride
CID 174404842
N-butyl-N-(2-chloroethyl)-1-cyclohexylmethanesulfonamide
CID 63396856
N-bromo-N-propylmethanesulfonamide
CID 118574418
N-butyl-N-[chloro(dimethyl)-λ4-sulfanyl]butan-1-amine
CID 130246449

Frequently Asked Questions

What is the IUPAC name of N-bromo-N-butyl-2-chloroethanesulfonamide?
The IUPAC name of N-bromo-N-butyl-2-chloroethanesulfonamide (CID 118574640) is N-bromo-N-butyl-2-chloroethanesulfonamide.
What is the SMILES notation for N-bromo-N-butyl-2-chloroethanesulfonamide?
The canonical SMILES for N-bromo-N-butyl-2-chloroethanesulfonamide is CCCCN(Br)S(=O)(=O)CCCl.
What is the InChIKey of N-bromo-N-butyl-2-chloroethanesulfonamide?
The InChIKey is GJOQKRTVJWZIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrClNO2S/c1-2-3-5-9(7)12(10,11)6-4-8/h2-6H2,1H3.
What are the key properties of N-bromo-N-butyl-2-chloroethanesulfonamide?
N-bromo-N-butyl-2-chloroethanesulfonamide has a molecular weight of 278.60 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-N-butyl-2-chloroethanesulfonamide is sourced from PubChem (CID 118574640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).