6-(3-chloro-4-fluorophenyl)sulfonyl-N-propylhexan-2-amine

C15H23ClFNO2S — CID 64674539

IUPAC6-(3-chloro-4-fluorophenyl)sulfonyl-N-propylhexan-2-amine
SMILESCCCNC(C)CCCCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H23ClFNO2S/c1-3-9-18-12(2)6-4-5-10-21(19,20)13-7-8-15(17)14(16)11-13/h7-8,11-12,18H,3-6,9-10H2,1-2H3
InChIKeyPBDQLXCDUQMSER-UHFFFAOYSA-N
MW335.87 g/mol
LogP3.81
Rot. Bonds9

About 6-(3-chloro-4-fluorophenyl)sulfonyl-N-propylhexan-2-amine

6-(3-chloro-4-fluorophenyl)sulfonyl-N-propylhexan-2-amine (PubChem CID 64674539) has the molecular formula C15H23ClFNO2S and a molecular weight of 335.87 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)sulfonyl-N-propylhexan-2-amine.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)sulfonyl-N-propylhexan-2-amine
PubChem CID64674539
Molecular FormulaC15H23ClFNO2S
Molecular Weight335.87 g/mol
Exact Mass335.11
IUPAC Name6-(3-chloro-4-fluorophenyl)sulfonyl-N-propylhexan-2-amine
SMILESCCCNC(C)CCCCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H23ClFNO2S/c1-3-9-18-12(2)6-4-5-10-21(19,20)13-7-8-15(17)14(16)11-13/h7-8,11-12,18H,3-6,9-10H2,1-2H3
InChIKeyPBDQLXCDUQMSER-UHFFFAOYSA-N
XLogP3.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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

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)sulfonyl-N-propylhexan-2-amine?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)sulfonyl-N-propylhexan-2-amine (CID 64674539) is 6-(3-chloro-4-fluorophenyl)sulfonyl-N-propylhexan-2-amine.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)sulfonyl-N-propylhexan-2-amine?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)sulfonyl-N-propylhexan-2-amine is CCCNC(C)CCCCS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)sulfonyl-N-propylhexan-2-amine?
The InChIKey is PBDQLXCDUQMSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClFNO2S/c1-3-9-18-12(2)6-4-5-10-21(19,20)13-7-8-15(17)14(16)11-13/h7-8,11-12,18H,3-6,9-10H2,1-2H3.
What are the key properties of 6-(3-chloro-4-fluorophenyl)sulfonyl-N-propylhexan-2-amine?
6-(3-chloro-4-fluorophenyl)sulfonyl-N-propylhexan-2-amine has a molecular weight of 335.87 g/mol, XLogP of 3.81, 9 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)sulfonyl-N-propylhexan-2-amine is sourced from PubChem (CID 64674539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).