N-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide

C12H17ClFNO2S — CID 63396722

IUPACN-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H17ClFNO2S/c1-2-3-8-15(9-7-13)18(16,17)12-6-4-5-11(14)10-12/h4-6,10H,2-3,7-9H2,1H3
InChIKeyBRYRIHYZPAREMS-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.86
Rot. Bonds7

About N-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide

N-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide (PubChem CID 63396722) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide
PubChem CID63396722
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC NameN-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H17ClFNO2S/c1-2-3-8-15(9-7-13)18(16,17)12-6-4-5-11(14)10-12/h4-6,10H,2-3,7-9H2,1H3
InChIKeyBRYRIHYZPAREMS-UHFFFAOYSA-N
XLogP2.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.86
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

3-fluoro-N-(2-hydroxyethyl)-N-propylbenzenesulfonamide
CID 3835270
N-butan-2-yl-N-butyl-3-fluorobenzenesulfonamide
CID 113220115
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
N-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide
CID 114795610
3-fluoro-N-phenyl-N-propylbenzenesulfonamide
CID 142103274
N-butyl-3-chloro-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61448131
4-fluoro-N,N-dihexylbenzenesulfonamide
CID 3650162
3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 103924550
N-butyl-N-(2-chloroethyl)-1H-pyrazole-4-sulfonamide
CID 63396636
N-butyl-3-cyano-N-ethylbenzenesulfonamide
CID 24700685
3-[butyl(methyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791217
3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111452

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide (CID 63396722) is N-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide is CCCCN(CCCl)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide?
The InChIKey is BRYRIHYZPAREMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2S/c1-2-3-8-15(9-7-13)18(16,17)12-6-4-5-11(14)10-12/h4-6,10H,2-3,7-9H2,1H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide?
N-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide has a molecular weight of 293.79 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 63396722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).