3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride

C13H14ClF2NO3S — CID 65371928

IUPAC3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride
SMILESCCC1CCCN1C(=O)c1cc(S(=O)(=O)Cl)cc(F)c1F
InChIInChI=1S/C13H14ClF2NO3S/c1-2-8-4-3-5-17(8)13(18)10-6-9(21(14,19)20)7-11(15)12(10)16/h6-8H,2-5H2,1H3
InChIKeyICTNIRHMKNIYRZ-UHFFFAOYSA-N
MW337.78 g/mol
LogP2.91
Rot. Bonds3

About 3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride

3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride (PubChem CID 65371928) has the molecular formula C13H14ClF2NO3S and a molecular weight of 337.78 g/mol. Its IUPAC name is 3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride
PubChem CID65371928
Molecular FormulaC13H14ClF2NO3S
Molecular Weight337.78 g/mol
Exact Mass337.04
IUPAC Name3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride
SMILESCCC1CCCN1C(=O)c1cc(S(=O)(=O)Cl)cc(F)c1F
InChIInChI=1S/C13H14ClF2NO3S/c1-2-8-4-3-5-17(8)13(18)10-6-9(21(14,19)20)7-11(15)12(10)16/h6-8H,2-5H2,1H3
InChIKeyICTNIRHMKNIYRZ-UHFFFAOYSA-N
XLogP2.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-(2-ethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonyl chloride
CID 81454897
5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride
CID 65372117
N-ethyl-3-[(2R)-2-ethylpiperidine-1-carbonyl]-4-methylbenzenesulfonamide
CID 34286430
(2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 104699277
2,3-dichloro-5-(2-ethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65371925
[3,5-difluoro-4-(methylamino)phenyl]-(2-ethylpiperidin-1-yl)methanone
CID 63187071
(5-amino-2,4-difluorophenyl)-(2-ethylazepan-1-yl)methanone
CID 104688589
[2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 63754525
(2,4-dichlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 5060806
4-[[(2S)-2-ethylpiperidine-1-carbonyl]amino]benzenesulfonyl chloride
CID 97291407
(4-chloro-2-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484658
[3,5-difluoro-4-(propylamino)phenyl]-(2-ethylpyrrolidin-1-yl)methanone
CID 63183625

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride?
The IUPAC name of 3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride (CID 65371928) is 3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride.
What is the SMILES notation for 3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride?
The canonical SMILES for 3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride is CCC1CCCN1C(=O)c1cc(S(=O)(=O)Cl)cc(F)c1F.
What is the InChIKey of 3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride?
The InChIKey is ICTNIRHMKNIYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO3S/c1-2-8-4-3-5-17(8)13(18)10-6-9(21(14,19)20)7-11(15)12(10)16/h6-8H,2-5H2,1H3.
What are the key properties of 3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride?
3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride has a molecular weight of 337.78 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride is sourced from PubChem (CID 65371928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).