1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone

C26H42N2O4S — CID 58144984

IUPAC1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone
SMILESCc1c(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)ccc(N2C[C@@H](C)O[C@@H](C)C2)c1C
InChIInChI=1S/C26H42N2O4S/c1-18-15-28(16-19(2)32-18)24-9-8-23(20(3)21(24)4)14-25(29)27-12-10-22(11-13-27)17-33(30,31)26(5,6)7/h8-9,18-19,22H,10-17H2,1-7H3/t18-,19+
InChIKeyZXQAOGVCDCFGLS-KDURUIRLSA-N
MW478.70 g/mol
LogP3.91
Rot. Bonds5

About 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone

1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone (PubChem CID 58144984) has the molecular formula C26H42N2O4S and a molecular weight of 478.70 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone
PubChem CID58144984
Molecular FormulaC26H42N2O4S
Molecular Weight478.70 g/mol
Exact Mass478.29
IUPAC Name1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone
SMILESCc1c(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)ccc(N2C[C@@H](C)O[C@@H](C)C2)c1C
InChIInChI=1S/C26H42N2O4S/c1-18-15-28(16-19(2)32-18)24-9-8-23(20(3)21(24)4)14-25(29)27-12-10-22(11-13-27)17-33(30,31)26(5,6)7/h8-9,18-19,22H,10-17H2,1-7H3/t18-,19+
InChIKeyZXQAOGVCDCFGLS-KDURUIRLSA-N
XLogP3.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.70
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone
CID 58144502
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone
CID 58145791
3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
CID 58145054
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 58143733
4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N,N-di(propan-2-yl)benzamide
CID 58144605
4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 58144586
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144318
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone
CID 58144765
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3-morpholin-4-ylphenyl)ethanone
CID 58144710
6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one
CID 58143753
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone
CID 58144932
2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144680

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone (CID 58144984) is 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone is Cc1c(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)ccc(N2C[C@@H](C)O[C@@H](C)C2)c1C.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone?
The InChIKey is ZXQAOGVCDCFGLS-KDURUIRLSA-N. The full InChI is InChI=1S/C26H42N2O4S/c1-18-15-28(16-19(2)32-18)24-9-8-23(20(3)21(24)4)14-25(29)27-12-10-22(11-13-27)17-33(30,31)26(5,6)7/h8-9,18-19,22H,10-17H2,1-7H3/t18-,19+.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone?
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone has a molecular weight of 478.70 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone is sourced from PubChem (CID 58144984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).