6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-amine

C12H17ClFNO2S — CID 64675722

IUPAC6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-amine
SMILESCC(N)CCCCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO2S/c1-9(15)4-2-3-7-18(16,17)10-5-6-12(14)11(13)8-10/h5-6,8-9H,2-4,7,15H2,1H3
InChIKeyLOKGIBIQSRKPGN-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.77
Rot. Bonds6

About 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-amine

6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-amine (PubChem CID 64675722) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-amine.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-amine
PubChem CID64675722
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC Name6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-amine
SMILESCC(N)CCCCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO2S/c1-9(15)4-2-3-7-18(16,17)10-5-6-12(14)11(13)8-10/h5-6,8-9H,2-4,7,15H2,1H3
InChIKeyLOKGIBIQSRKPGN-UHFFFAOYSA-N
XLogP2.77
TPSA60.16 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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-amine?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-amine (CID 64675722) is 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-amine.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-amine?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-amine is CC(N)CCCCS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-amine?
The InChIKey is LOKGIBIQSRKPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2S/c1-9(15)4-2-3-7-18(16,17)10-5-6-12(14)11(13)8-10/h5-6,8-9H,2-4,7,15H2,1H3.
What are the key properties of 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-amine?
6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-amine has a molecular weight of 293.79 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-amine is sourced from PubChem (CID 64675722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).