1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone

C27H44N2O4S — CID 58144502

IUPAC1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone
SMILESCc1cc(N2C[C@H](C)O[C@H](C)C2C)c(C)cc1CC(=O)N1CCC(CS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C27H44N2O4S/c1-18-14-25(29-16-20(3)33-22(5)21(29)4)19(2)13-24(18)15-26(30)28-11-9-23(10-12-28)17-34(31,32)27(6,7)8/h13-14,20-23H,9-12,15-17H2,1-8H3/t20-,21?,22+/m0/s1
InChIKeyVGRPIXUUKJKNBU-JAFNVKOHSA-N
MW492.73 g/mol
LogP4.30
Rot. Bonds5

About 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone

1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone (PubChem CID 58144502) has the molecular formula C27H44N2O4S and a molecular weight of 492.73 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone
PubChem CID58144502
Molecular FormulaC27H44N2O4S
Molecular Weight492.73 g/mol
Exact Mass492.30
IUPAC Name1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone
SMILESCc1cc(N2C[C@H](C)O[C@H](C)C2C)c(C)cc1CC(=O)N1CCC(CS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C27H44N2O4S/c1-18-14-25(29-16-20(3)33-22(5)21(29)4)19(2)13-24(18)15-26(30)28-11-9-23(10-12-28)17-34(31,32)27(6,7)8/h13-14,20-23H,9-12,15-17H2,1-8H3/t20-,21?,22+/m0/s1
InChIKeyVGRPIXUUKJKNBU-JAFNVKOHSA-N
XLogP4.30
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.73
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone
CID 58144217
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone
CID 58144984
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone
CID 58144932
4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 58144586
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 58143733
6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one
CID 58143753
7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one
CID 58144400
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)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone
CID 58144780
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3-morpholin-4-ylphenyl)ethanone
CID 58144710
3-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
CID 58145054
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-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone (CID 58144502) is 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone is Cc1cc(N2C[C@H](C)O[C@H](C)C2C)c(C)cc1CC(=O)N1CCC(CS(=O)(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone?
The InChIKey is VGRPIXUUKJKNBU-JAFNVKOHSA-N. The full InChI is InChI=1S/C27H44N2O4S/c1-18-14-25(29-16-20(3)33-22(5)21(29)4)19(2)13-24(18)15-26(30)28-11-9-23(10-12-28)17-34(31,32)27(6,7)8/h13-14,20-23H,9-12,15-17H2,1-8H3/t20-,21?,22+/m0/s1.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone?
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone has a molecular weight of 492.73 g/mol, XLogP of 4.30, 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-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone is sourced from PubChem (CID 58144502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).