4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride

C13H14Cl2FNO3S — CID 81454897

IUPAC4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride
SMILESCCC1CCCN1C(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C13H14Cl2FNO3S/c1-2-8-4-3-5-17(8)13(18)10-6-9(21(15,19)20)7-11(16)12(10)14/h6-8H,2-5H2,1H3
InChIKeyTVTQOQZNQYIIDF-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.42
Rot. Bonds3

About 4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride

4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride (PubChem CID 81454897) has the molecular formula C13H14Cl2FNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride
PubChem CID81454897
Molecular FormulaC13H14Cl2FNO3S
Molecular Weight354.23 g/mol
Exact Mass353.01
IUPAC Name4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride
SMILESCCC1CCCN1C(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C13H14Cl2FNO3S/c1-2-8-4-3-5-17(8)13(18)10-6-9(21(15,19)20)7-11(16)12(10)14/h6-8H,2-5H2,1H3
InChIKeyTVTQOQZNQYIIDF-UHFFFAOYSA-N
XLogP3.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride
CID 65371928
4-chloro-3-fluoro-5-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 81454088
2,3-dichloro-5-(2-ethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65371925
5-bromo-2-chloro-3-(2-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 65388766
5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride
CID 65372117
(2,4-dichlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 5060806
(2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 104699277
cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454114
(5-amino-2,4-difluorophenyl)-(2-ethylazepan-1-yl)methanone
CID 104688589
N-ethyl-3-[(2R)-2-ethylpiperidine-1-carbonyl]-4-methylbenzenesulfonamide
CID 34286430
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 90585615
(2-chloro-4-pyridinyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974569

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride?
The IUPAC name of 4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride (CID 81454897) is 4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride?
The canonical SMILES for 4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride is CCC1CCCN1C(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl.
What is the InChIKey of 4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride?
The InChIKey is TVTQOQZNQYIIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FNO3S/c1-2-8-4-3-5-17(8)13(18)10-6-9(21(15,19)20)7-11(16)12(10)14/h6-8H,2-5H2,1H3.
What are the key properties of 4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride?
4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride has a molecular weight of 354.23 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 81454897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).