2-chloro-5-(2,2-dimethylpropanoyl)-N-ethyl-4-fluorobenzenesulfonamide

C13H17ClFNO3S — CID 58960986

IUPAC2-chloro-5-(2,2-dimethylpropanoyl)-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(C(=O)C(C)(C)C)c(F)cc1Cl
InChIInChI=1S/C13H17ClFNO3S/c1-5-16-20(18,19)11-6-8(10(15)7-9(11)14)12(17)13(2,3)4/h6-7,16H,5H2,1-4H3
InChIKeyTZZNXPAIOLLTRT-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.01
Rot. Bonds4

About 2-chloro-5-(2,2-dimethylpropanoyl)-N-ethyl-4-fluorobenzenesulfonamide

2-chloro-5-(2,2-dimethylpropanoyl)-N-ethyl-4-fluorobenzenesulfonamide (PubChem CID 58960986) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 2-chloro-5-(2,2-dimethylpropanoyl)-N-ethyl-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-(2,2-dimethylpropanoyl)-N-ethyl-4-fluorobenzenesulfonamide
PubChem CID58960986
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name2-chloro-5-(2,2-dimethylpropanoyl)-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(C(=O)C(C)(C)C)c(F)cc1Cl
InChIInChI=1S/C13H17ClFNO3S/c1-5-16-20(18,19)11-6-8(10(15)7-9(11)14)12(17)13(2,3)4/h6-7,16H,5H2,1-4H3
InChIKeyTZZNXPAIOLLTRT-UHFFFAOYSA-N
XLogP3.01
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-ethyl-2-fluoro-5-propanoylbenzenesulfonamide
CID 70931222
2-chloro-4-fluoro-5-methyl-N-propylbenzenesulfonamide
CID 165483617
5-acetyl-2-chloro-4-fluoro-N-methylbenzenesulfonamide
CID 58727951
5-(2,2-dimethylpropanoyl)-2,4-difluoro-N-propan-2-ylbenzenesulfonamide
CID 58961087
3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid
CID 59591393
2-chloro-N-ethyl-4-fluorobenzenesulfonamide
CID 18338331
5-amino-2-chloro-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide
CID 61165880
decyl 2,4-dichloro-5-(ethylsulfamoyl)benzoate
CID 59912480
N-(3-aminopropyl)-2-chloro-4-fluoro-5-methylbenzenesulfonamide;hydrochloride
CID 119962035
2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid
CID 115581011
2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-N-tert-butylacetamide
CID 115355879
4-chloro-N-(2,2-dimethylbutyl)-2-fluoro-5-sulfamoylbenzamide
CID 103465691

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,2-dimethylpropanoyl)-N-ethyl-4-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-5-(2,2-dimethylpropanoyl)-N-ethyl-4-fluorobenzenesulfonamide (CID 58960986) is 2-chloro-5-(2,2-dimethylpropanoyl)-N-ethyl-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-(2,2-dimethylpropanoyl)-N-ethyl-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-5-(2,2-dimethylpropanoyl)-N-ethyl-4-fluorobenzenesulfonamide is CCNS(=O)(=O)c1cc(C(=O)C(C)(C)C)c(F)cc1Cl.
What is the InChIKey of 2-chloro-5-(2,2-dimethylpropanoyl)-N-ethyl-4-fluorobenzenesulfonamide?
The InChIKey is TZZNXPAIOLLTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-5-16-20(18,19)11-6-8(10(15)7-9(11)14)12(17)13(2,3)4/h6-7,16H,5H2,1-4H3.
What are the key properties of 2-chloro-5-(2,2-dimethylpropanoyl)-N-ethyl-4-fluorobenzenesulfonamide?
2-chloro-5-(2,2-dimethylpropanoyl)-N-ethyl-4-fluorobenzenesulfonamide has a molecular weight of 321.80 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,2-dimethylpropanoyl)-N-ethyl-4-fluorobenzenesulfonamide is sourced from PubChem (CID 58960986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).