4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine

C30H44N2O4S2 — CID 158119172

IUPAC4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine
SMILESCCCN1CC=C(c2cccc(S(C)(=O)=O)c2)CC1.CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C15H23NO2S.C15H21NO2S/c2*1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3;4-7,12H,3,8-11H2,1-2H3
InChIKeyFRJWRJOMXLILTB-UHFFFAOYSA-N
MW560.83 g/mol
LogP5.27
Rot. Bonds8

About 4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine

4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine (PubChem CID 158119172) has the molecular formula C30H44N2O4S2 and a molecular weight of 560.83 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine.

Molecular Properties

Compound Name4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine
PubChem CID158119172
Molecular FormulaC30H44N2O4S2
Molecular Weight560.83 g/mol
Exact Mass560.27
IUPAC Name4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine
SMILESCCCN1CC=C(c2cccc(S(C)(=O)=O)c2)CC1.CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C15H23NO2S.C15H21NO2S/c2*1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3;4-7,12H,3,8-11H2,1-2H3
InChIKeyFRJWRJOMXLILTB-UHFFFAOYSA-N
XLogP5.27
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.83
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine?
The IUPAC name of 4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine (CID 158119172) is 4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine.
What is the SMILES notation for 4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine?
The canonical SMILES for 4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine is CCCN1CC=C(c2cccc(S(C)(=O)=O)c2)CC1.CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of 4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine?
The InChIKey is FRJWRJOMXLILTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S.C15H21NO2S/c2*1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3;4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine?
4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine has a molecular weight of 560.83 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine is sourced from PubChem (CID 158119172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).