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

C12H17ClFNO2S — CID 64674538

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-N-methylpentan-2-amine
SMILESCCCC(CS(=O)(=O)c1ccc(F)c(Cl)c1)NC
InChIInChI=1S/C12H17ClFNO2S/c1-3-4-9(15-2)8-18(16,17)10-5-6-12(14)11(13)7-10/h5-7,9,15H,3-4,8H2,1-2H3
InChIKeyZXBDEPZSDDWSBM-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.64
Rot. Bonds6

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

1-(3-chloro-4-fluorophenyl)sulfonyl-N-methylpentan-2-amine (PubChem CID 64674538) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-N-methylpentan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-N-methylpentan-2-amine
PubChem CID64674538
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-N-methylpentan-2-amine
SMILESCCCC(CS(=O)(=O)c1ccc(F)c(Cl)c1)NC
InChIInChI=1S/C12H17ClFNO2S/c1-3-4-9(15-2)8-18(16,17)10-5-6-12(14)11(13)7-10/h5-7,9,15H,3-4,8H2,1-2H3
InChIKeyZXBDEPZSDDWSBM-UHFFFAOYSA-N
XLogP2.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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 1-(3-chloro-4-fluorophenyl)sulfonyl-N-methylpentan-2-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-N-methylpentan-2-amine (CID 64674538) is 1-(3-chloro-4-fluorophenyl)sulfonyl-N-methylpentan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-N-methylpentan-2-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-N-methylpentan-2-amine is CCCC(CS(=O)(=O)c1ccc(F)c(Cl)c1)NC.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-N-methylpentan-2-amine?
The InChIKey is ZXBDEPZSDDWSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2S/c1-3-4-9(15-2)8-18(16,17)10-5-6-12(14)11(13)7-10/h5-7,9,15H,3-4,8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-N-methylpentan-2-amine?
1-(3-chloro-4-fluorophenyl)sulfonyl-N-methylpentan-2-amine has a molecular weight of 293.79 g/mol, XLogP of 2.64, 6 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-methylpentan-2-amine is sourced from PubChem (CID 64674538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).