3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylbutan-2-amine

C12H17ClFNO2S — CID 64673947

IUPAC3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylbutan-2-amine
SMILESCCNC(C)C(C)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO2S/c1-4-15-8(2)9(3)18(16,17)10-5-6-12(14)11(13)7-10/h5-9,15H,4H2,1-3H3
InChIKeyIBHQLNJWLRZKTG-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.64
Rot. Bonds5

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

3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylbutan-2-amine (PubChem CID 64673947) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylbutan-2-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylbutan-2-amine
PubChem CID64673947
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC Name3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylbutan-2-amine
SMILESCCNC(C)C(C)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO2S/c1-4-15-8(2)9(3)18(16,17)10-5-6-12(14)11(13)7-10/h5-9,15H,4H2,1-3H3
InChIKeyIBHQLNJWLRZKTG-UHFFFAOYSA-N
XLogP2.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylbutan-2-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylbutan-2-amine (CID 64673947) is 3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylbutan-2-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylbutan-2-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylbutan-2-amine is CCNC(C)C(C)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylbutan-2-amine?
The InChIKey is IBHQLNJWLRZKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2S/c1-4-15-8(2)9(3)18(16,17)10-5-6-12(14)11(13)7-10/h5-9,15H,4H2,1-3H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylbutan-2-amine?
3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylbutan-2-amine has a molecular weight of 293.79 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylbutan-2-amine is sourced from PubChem (CID 64673947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).