3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylheptan-4-amine

C15H23ClFNO2S — CID 64673748

IUPAC3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylheptan-4-amine
SMILESCCCC(NCC)C(CC)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H23ClFNO2S/c1-4-7-14(18-6-3)15(5-2)21(19,20)11-8-9-13(17)12(16)10-11/h8-10,14-15,18H,4-7H2,1-3H3
InChIKeyLGILLIDLTGJHEI-UHFFFAOYSA-N
MW335.87 g/mol
LogP3.81
Rot. Bonds8

About 3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylheptan-4-amine

3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylheptan-4-amine (PubChem CID 64673748) has the molecular formula C15H23ClFNO2S and a molecular weight of 335.87 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylheptan-4-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylheptan-4-amine
PubChem CID64673748
Molecular FormulaC15H23ClFNO2S
Molecular Weight335.87 g/mol
Exact Mass335.11
IUPAC Name3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylheptan-4-amine
SMILESCCCC(NCC)C(CC)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H23ClFNO2S/c1-4-7-14(18-6-3)15(5-2)21(19,20)11-8-9-13(17)12(16)10-11/h8-10,14-15,18H,4-7H2,1-3H3
InChIKeyLGILLIDLTGJHEI-UHFFFAOYSA-N
XLogP3.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.87
LogP ≤ 53.81
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-ethylheptan-4-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylheptan-4-amine (CID 64673748) is 3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylheptan-4-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylheptan-4-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylheptan-4-amine is CCCC(NCC)C(CC)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylheptan-4-amine?
The InChIKey is LGILLIDLTGJHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClFNO2S/c1-4-7-14(18-6-3)15(5-2)21(19,20)11-8-9-13(17)12(16)10-11/h8-10,14-15,18H,4-7H2,1-3H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylheptan-4-amine?
3-(3-chloro-4-fluorophenyl)sulfonyl-N-ethylheptan-4-amine has a molecular weight of 335.87 g/mol, XLogP of 3.81, 8 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-ethylheptan-4-amine is sourced from PubChem (CID 64673748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).