4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol

C24H30Cl2N2O5S2 — CID 90044659

IUPAC4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol
SMILESCS(=O)(=O)N1CC=C(c2ccc(Cl)cc2)CC1.CS(=O)(=O)N1CCC(c2ccc(Cl)cc2)C(O)C1
InChIInChI=1S/C12H16ClNO3S.C12H14ClNO2S/c1-18(16,17)14-7-6-11(12(15)8-14)9-2-4-10(13)5-3-9;1-17(15,16)14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-5,11-12,15H,6-8H2,1H3;2-6H,7-9H2,1H3
InChIKeyUIFZZGPXFSFZNB-UHFFFAOYSA-N
MW561.55 g/mol
LogP3.84
Rot. Bonds4

About 4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol

4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol (PubChem CID 90044659) has the molecular formula C24H30Cl2N2O5S2 and a molecular weight of 561.55 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol
PubChem CID90044659
Molecular FormulaC24H30Cl2N2O5S2
Molecular Weight561.55 g/mol
Exact Mass560.10
IUPAC Name4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol
SMILESCS(=O)(=O)N1CC=C(c2ccc(Cl)cc2)CC1.CS(=O)(=O)N1CCC(c2ccc(Cl)cc2)C(O)C1
InChIInChI=1S/C12H16ClNO3S.C12H14ClNO2S/c1-18(16,17)14-7-6-11(12(15)8-14)9-2-4-10(13)5-3-9;1-17(15,16)14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-5,11-12,15H,6-8H2,1H3;2-6H,7-9H2,1H3
InChIKeyUIFZZGPXFSFZNB-UHFFFAOYSA-N
XLogP3.84
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol with MolForge

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Related Compounds

1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
CID 3643766
6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol
CID 175079388
4-(4-chlorophenyl)-1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,6-dihydro-2H-pyridine;trifluoromethanesulfonic acid
CID 175092287
3-[1-(4-chlorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]phenol
CID 139619038
4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-sulfonyl chloride
CID 86204306
tert-butyl 4-[[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 66864688
(3R)-1-methylsulfonylpyrrolidin-3-ol
CID 78998740
1-methylsulfonylpyrrolidin-3-ol
CID 20745843
4-bromo-1-methylsulfonylpiperidin-3-ol
CID 13042967
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604875
1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 152661850
4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
CID 66865327

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol?
The IUPAC name of 4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol (CID 90044659) is 4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for 4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol is CS(=O)(=O)N1CC=C(c2ccc(Cl)cc2)CC1.CS(=O)(=O)N1CCC(c2ccc(Cl)cc2)C(O)C1.
What is the InChIKey of 4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol?
The InChIKey is UIFZZGPXFSFZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S.C12H14ClNO2S/c1-18(16,17)14-7-6-11(12(15)8-14)9-2-4-10(13)5-3-9;1-17(15,16)14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-5,11-12,15H,6-8H2,1H3;2-6H,7-9H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol?
4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol has a molecular weight of 561.55 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine;4-(4-chlorophenyl)-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 90044659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).