2-[(4-chlorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one

C17H24ClNO3S — CID 86989456

IUPAC2-[(4-chlorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)C(C)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO3S/c1-3-16-6-4-5-11-19(16)17(20)13(2)23(21,22)12-14-7-9-15(18)10-8-14/h7-10,13,16H,3-6,11-12H2,1-2H3
InChIKeySEACNJGMKBUPGV-UHFFFAOYSA-N
MW357.90 g/mol
LogP3.43
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one

2-[(4-chlorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one (PubChem CID 86989456) has the molecular formula C17H24ClNO3S and a molecular weight of 357.90 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
PubChem CID86989456
Molecular FormulaC17H24ClNO3S
Molecular Weight357.90 g/mol
Exact Mass357.12
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)C(C)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO3S/c1-3-16-6-4-5-11-19(16)17(20)13(2)23(21,22)12-14-7-9-15(18)10-8-14/h7-10,13,16H,3-6,11-12H2,1-2H3
InChIKeySEACNJGMKBUPGV-UHFFFAOYSA-N
XLogP3.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.90
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 42961446
N-(4-chlorophenyl)-2-ethylpiperidine-1-carboxamide
CID 3111956
N-[2-(4-chlorophenyl)ethyl]-2-(2-ethylpiperidin-1-yl)-2-oxoacetamide
CID 108985796
1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107022382
1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107034891
(2,4-dichlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 5060806
1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione
CID 110619138
4-chloro-N-(2-ethylpiperidine-1-carbothioyl)benzamide
CID 2909948
[2-[(4-chlorophenyl)methylamino]pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109257700
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8692981
tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173543
(2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone
CID 87000434

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one (CID 86989456) is 2-[(4-chlorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one is CCC1CCCCN1C(=O)C(C)S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The InChIKey is SEACNJGMKBUPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3S/c1-3-16-6-4-5-11-19(16)17(20)13(2)23(21,22)12-14-7-9-15(18)10-8-14/h7-10,13,16H,3-6,11-12H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
2-[(4-chlorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one has a molecular weight of 357.90 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 86989456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).