1-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylpentan-2-amine

C13H19ClFNO2S — CID 64675331

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylpentan-2-amine
SMILESCCCC(CS(=O)(=O)c1ccc(F)c(Cl)c1)NCC
InChIInChI=1S/C13H19ClFNO2S/c1-3-5-10(16-4-2)9-19(17,18)11-6-7-13(15)12(14)8-11/h6-8,10,16H,3-5,9H2,1-2H3
InChIKeyYHOVYIWBUKEKTD-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.03
Rot. Bonds7

About 1-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylpentan-2-amine

1-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylpentan-2-amine (PubChem CID 64675331) has the molecular formula C13H19ClFNO2S and a molecular weight of 307.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylpentan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylpentan-2-amine
PubChem CID64675331
Molecular FormulaC13H19ClFNO2S
Molecular Weight307.82 g/mol
Exact Mass307.08
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylpentan-2-amine
SMILESCCCC(CS(=O)(=O)c1ccc(F)c(Cl)c1)NCC
InChIInChI=1S/C13H19ClFNO2S/c1-3-5-10(16-4-2)9-19(17,18)11-6-7-13(15)12(14)8-11/h6-8,10,16H,3-5,9H2,1-2H3
InChIKeyYHOVYIWBUKEKTD-UHFFFAOYSA-N
XLogP3.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylpentan-2-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylpentan-2-amine (CID 64675331) is 1-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylpentan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylpentan-2-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylpentan-2-amine is CCCC(CS(=O)(=O)c1ccc(F)c(Cl)c1)NCC.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylpentan-2-amine?
The InChIKey is YHOVYIWBUKEKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2S/c1-3-5-10(16-4-2)9-19(17,18)11-6-7-13(15)12(14)8-11/h6-8,10,16H,3-5,9H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylpentan-2-amine?
1-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylpentan-2-amine has a molecular weight of 307.82 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylpentan-2-amine is sourced from PubChem (CID 64675331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).