(4-hydroxy-4-propylpiperidin-1-yl)-(2-methylsulfonylphenyl)methanone

C16H23NO4S — CID 126805891

IUPAC(4-hydroxy-4-propylpiperidin-1-yl)-(2-methylsulfonylphenyl)methanone
SMILESCCCC1(O)CCN(C(=O)c2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C16H23NO4S/c1-3-8-16(19)9-11-17(12-10-16)15(18)13-6-4-5-7-14(13)22(2,20)21/h4-7,19H,3,8-12H2,1-2H3
InChIKeyHHIIAOHGYPHVJW-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.86
Rot. Bonds4

About (4-hydroxy-4-propylpiperidin-1-yl)-(2-methylsulfonylphenyl)methanone

(4-hydroxy-4-propylpiperidin-1-yl)-(2-methylsulfonylphenyl)methanone (PubChem CID 126805891) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (4-hydroxy-4-propylpiperidin-1-yl)-(2-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(4-hydroxy-4-propylpiperidin-1-yl)-(2-methylsulfonylphenyl)methanone
PubChem CID126805891
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(4-hydroxy-4-propylpiperidin-1-yl)-(2-methylsulfonylphenyl)methanone
SMILESCCCC1(O)CCN(C(=O)c2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C16H23NO4S/c1-3-8-16(19)9-11-17(12-10-16)15(18)13-6-4-5-7-14(13)22(2,20)21/h4-7,19H,3,8-12H2,1-2H3
InChIKeyHHIIAOHGYPHVJW-UHFFFAOYSA-N
XLogP1.86
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 31305883
3-cyclohexyl-1-[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one
CID 60538780
N-methyl-N-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]acetamide
CID 47080407
[2-(ethylamino)phenyl]-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107223818
(2-aminophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107210754
(3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125149966
[4-(2-methoxyphenyl)piperazin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 31301024
(2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 31314923
(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 119112070
1-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 51251435
(3-hydroxy-3-propylazetidin-1-yl)-[2-(methylamino)phenyl]methanone
CID 107223814
2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide
CID 3832371

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-propylpiperidin-1-yl)-(2-methylsulfonylphenyl)methanone?
The IUPAC name of (4-hydroxy-4-propylpiperidin-1-yl)-(2-methylsulfonylphenyl)methanone (CID 126805891) is (4-hydroxy-4-propylpiperidin-1-yl)-(2-methylsulfonylphenyl)methanone.
What is the SMILES notation for (4-hydroxy-4-propylpiperidin-1-yl)-(2-methylsulfonylphenyl)methanone?
The canonical SMILES for (4-hydroxy-4-propylpiperidin-1-yl)-(2-methylsulfonylphenyl)methanone is CCCC1(O)CCN(C(=O)c2ccccc2S(C)(=O)=O)CC1.
What is the InChIKey of (4-hydroxy-4-propylpiperidin-1-yl)-(2-methylsulfonylphenyl)methanone?
The InChIKey is HHIIAOHGYPHVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-3-8-16(19)9-11-17(12-10-16)15(18)13-6-4-5-7-14(13)22(2,20)21/h4-7,19H,3,8-12H2,1-2H3.
What are the key properties of (4-hydroxy-4-propylpiperidin-1-yl)-(2-methylsulfonylphenyl)methanone?
(4-hydroxy-4-propylpiperidin-1-yl)-(2-methylsulfonylphenyl)methanone has a molecular weight of 325.43 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-propylpiperidin-1-yl)-(2-methylsulfonylphenyl)methanone is sourced from PubChem (CID 126805891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).