1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone

C18H25Cl2NO3S — CID 58143843

IUPAC1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H25Cl2NO3S/c1-18(2,3)25(23,24)12-13-6-8-21(9-7-13)17(22)11-14-4-5-15(19)16(20)10-14/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeyUGCVENLAKMBGBJ-UHFFFAOYSA-N
MW406.38 g/mol
LogP3.99
Rot. Bonds4

About 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone

1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone (PubChem CID 58143843) has the molecular formula C18H25Cl2NO3S and a molecular weight of 406.38 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
PubChem CID58143843
Molecular FormulaC18H25Cl2NO3S
Molecular Weight406.38 g/mol
Exact Mass405.09
IUPAC Name1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H25Cl2NO3S/c1-18(2,3)25(23,24)12-13-6-8-21(9-7-13)17(22)11-14-4-5-15(19)16(20)10-14/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeyUGCVENLAKMBGBJ-UHFFFAOYSA-N
XLogP3.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone (CID 58143843) is 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone is CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is UGCVENLAKMBGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2NO3S/c1-18(2,3)25(23,24)12-13-6-8-21(9-7-13)17(22)11-14-4-5-15(19)16(20)10-14/h4-5,10,13H,6-9,11-12H2,1-3H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 406.38 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 58143843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).