3-(2-chlorophenyl)sulfonyl-1-(2,6-dimethylpiperidin-1-yl)propan-1-one

C16H22ClNO3S — CID 110675372

IUPAC3-(2-chlorophenyl)sulfonyl-1-(2,6-dimethylpiperidin-1-yl)propan-1-one
SMILESCC1CCCC(C)N1C(=O)CCS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C16H22ClNO3S/c1-12-6-5-7-13(2)18(12)16(19)10-11-22(20,21)15-9-4-3-8-14(15)17/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3
InChIKeyINXKUSSKDOAAOR-UHFFFAOYSA-N
MW343.88 g/mol
LogP3.29
Rot. Bonds4

About 3-(2-chlorophenyl)sulfonyl-1-(2,6-dimethylpiperidin-1-yl)propan-1-one

3-(2-chlorophenyl)sulfonyl-1-(2,6-dimethylpiperidin-1-yl)propan-1-one (PubChem CID 110675372) has the molecular formula C16H22ClNO3S and a molecular weight of 343.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfonyl-1-(2,6-dimethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfonyl-1-(2,6-dimethylpiperidin-1-yl)propan-1-one
PubChem CID110675372
Molecular FormulaC16H22ClNO3S
Molecular Weight343.88 g/mol
Exact Mass343.10
IUPAC Name3-(2-chlorophenyl)sulfonyl-1-(2,6-dimethylpiperidin-1-yl)propan-1-one
SMILESCC1CCCC(C)N1C(=O)CCS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C16H22ClNO3S/c1-12-6-5-7-13(2)18(12)16(19)10-11-22(20,21)15-9-4-3-8-14(15)17/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3
InChIKeyINXKUSSKDOAAOR-UHFFFAOYSA-N
XLogP3.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)sulfonyl-1-cyclohexylethanone
CID 115736295
6-(2-chlorophenyl)sulfonylhexan-3-one
CID 106807675
2-[2-(2-chlorophenyl)sulfonylethyl]-N-propylcyclopentan-1-amine
CID 79587196
methyl 4-(2-chlorophenyl)sulfonylbutanoate
CID 43378385
(2S,6S)-N-(2-chlorophenyl)-2,6-dimethylpiperidine-1-carboxamide
CID 41097747
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4113260
4-(2-chlorophenyl)sulfonyl-2-methylbutan-2-ol
CID 139004687
2,3-dichloro-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]benzenesulfonamide
CID 69367440
N-(2-chlorophenyl)-2-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8799798
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355289
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355287
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3,3-diphenylpropan-1-one
CID 40599711

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)sulfonyl-1-(2,6-dimethylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(2-chlorophenyl)sulfonyl-1-(2,6-dimethylpiperidin-1-yl)propan-1-one (CID 110675372) is 3-(2-chlorophenyl)sulfonyl-1-(2,6-dimethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)sulfonyl-1-(2,6-dimethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-chlorophenyl)sulfonyl-1-(2,6-dimethylpiperidin-1-yl)propan-1-one is CC1CCCC(C)N1C(=O)CCS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)sulfonyl-1-(2,6-dimethylpiperidin-1-yl)propan-1-one?
The InChIKey is INXKUSSKDOAAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3S/c1-12-6-5-7-13(2)18(12)16(19)10-11-22(20,21)15-9-4-3-8-14(15)17/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)sulfonyl-1-(2,6-dimethylpiperidin-1-yl)propan-1-one?
3-(2-chlorophenyl)sulfonyl-1-(2,6-dimethylpiperidin-1-yl)propan-1-one has a molecular weight of 343.88 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfonyl-1-(2,6-dimethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 110675372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).