1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine

C15H20ClNO2S — CID 116814973

IUPAC1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CCCCCl)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C15H20ClNO2S/c16-10-4-5-13-20(18,19)17-11-8-15(9-12-17)14-6-2-1-3-7-14/h1-3,6-8H,4-5,9-13H2
InChIKeyGXKSLXUWPJQIHB-UHFFFAOYSA-N
MW313.85 g/mol
LogP3.12
Rot. Bonds6

About 1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine

1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine (PubChem CID 116814973) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is 1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine
PubChem CID116814973
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Name1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CCCCCl)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C15H20ClNO2S/c16-10-4-5-13-20(18,19)17-11-8-15(9-12-17)14-6-2-1-3-7-14/h1-3,6-8H,4-5,9-13H2
InChIKeyGXKSLXUWPJQIHB-UHFFFAOYSA-N
XLogP3.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine (CID 116814973) is 1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine is O=S(=O)(CCCCCl)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine?
The InChIKey is GXKSLXUWPJQIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c16-10-4-5-13-20(18,19)17-11-8-15(9-12-17)14-6-2-1-3-7-14/h1-3,6-8H,4-5,9-13H2.
What are the key properties of 1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine?
1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine has a molecular weight of 313.85 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 116814973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).