1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one

C18H26ClNO4S — CID 1474741

IUPAC1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H26ClNO4S/c1-17(2,3)16(21)20-10-8-18(22,9-11-20)13-25(23,24)12-14-6-4-5-7-15(14)19/h4-7,22H,8-13H2,1-3H3
InChIKeyYJBPBQKKFDFBDV-UHFFFAOYSA-N
MW387.93 g/mol
LogP2.65
Rot. Bonds4

About 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 1474741) has the molecular formula C18H26ClNO4S and a molecular weight of 387.93 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID1474741
Molecular FormulaC18H26ClNO4S
Molecular Weight387.93 g/mol
Exact Mass387.13
IUPAC Name1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H26ClNO4S/c1-17(2,3)16(21)20-10-8-18(22,9-11-20)13-25(23,24)12-14-6-4-5-7-15(14)19/h4-7,22H,8-13H2,1-3H3
InChIKeyYJBPBQKKFDFBDV-UHFFFAOYSA-N
XLogP2.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-{[(4-Chlorobenzyl)sulfonyl]methyl}-4-hydroxypiperidino)-2,2-dimethyl-1-propanone
CID 3780801
1-(4-{[(4-Chlorobenzyl)sulfonyl]methyl}-4-hydroxypiperidino)-3-methyl-1-butanone
CID 1473036
1-(4-{[(2-Chlorobenzyl)sulfonyl]methyl}-4-hydroxypiperidino)-3-methyl-1-butanone
CID 1474742
1-{4-[(Benzylsulfonyl)methyl]-4-hydroxypiperidino}-3-methyl-1-butanone
CID 1474746
1-(4-{[(3,4-Dichlorophenyl)sulfonyl]methyl}-4-hydroxypiperidino)-2,2-dimethyl-1-propanone
CID 1474772
1-{4-[(Benzylsulfonyl)methyl]-4-hydroxypiperidino}-2,2-dimethyl-1-propanone
CID 3598781
3-(2-Chloro-6-fluorophenyl)-1-(4-(isobutylsulfonyl)piperidin-1-yl)propan-1-one
CID 76148456
2-(2-Chlorophenyl)-1-(4-(methylsulfonyl)piperidin-1-yl)ethanone
CID 71805667
2-[(2-Chloro-4-fluorophenyl)methylsulfonyl]-1-piperidin-1-ylethanone
CID 53521592
2-[(2-Chloro-6-fluorophenyl)methylsulfonyl]-1-piperidin-1-ylethanone
CID 53526268
2-[(2-Chloro-4-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 55703355
2-[(2-Chloro-6-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 55703519

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one (CID 1474741) is 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YJBPBQKKFDFBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO4S/c1-17(2,3)16(21)20-10-8-18(22,9-11-20)13-25(23,24)12-14-6-4-5-7-15(14)19/h4-7,22H,8-13H2,1-3H3.
What are the key properties of 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 387.93 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 1474741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).