1-[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one

C17H23Cl2NO4S — CID 3740509

IUPAC1-[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(O)(CS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H23Cl2NO4S/c1-12(2)9-16(21)20-7-5-17(22,6-8-20)11-25(23,24)13-3-4-14(18)15(19)10-13/h3-4,10,12,22H,5-9,11H2,1-2H3
InChIKeyOAJGRFBBCNNBBH-UHFFFAOYSA-N
MW408.35 g/mol
LogP3.17
Rot. Bonds5

About 1-[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one

1-[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one (PubChem CID 3740509) has the molecular formula C17H23Cl2NO4S and a molecular weight of 408.35 g/mol. Its IUPAC name is 1-[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one
PubChem CID3740509
Molecular FormulaC17H23Cl2NO4S
Molecular Weight408.35 g/mol
Exact Mass407.07
IUPAC Name1-[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(O)(CS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H23Cl2NO4S/c1-12(2)9-16(21)20-7-5-17(22,6-8-20)11-25(23,24)13-3-4-14(18)15(19)10-13/h3-4,10,12,22H,5-9,11H2,1-2H3
InChIKeyOAJGRFBBCNNBBH-UHFFFAOYSA-N
XLogP3.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one (CID 3740509) is 1-[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(O)(CS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is OAJGRFBBCNNBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NO4S/c1-12(2)9-16(21)20-7-5-17(22,6-8-20)11-25(23,24)13-3-4-14(18)15(19)10-13/h3-4,10,12,22H,5-9,11H2,1-2H3.
What are the key properties of 1-[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one?
1-[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 408.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 3740509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).