2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone

C25H40N2O4S — CID 58144318

IUPAC2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
SMILESCc1cc(N2C[C@@H](C)O[C@@H](C)C2)cc(C)c1CC(=O)N1CCC(CS(=O)(=O)C(C)C)CC1
InChIInChI=1S/C25H40N2O4S/c1-17(2)32(29,30)16-22-7-9-26(10-8-22)25(28)13-24-18(3)11-23(12-19(24)4)27-14-20(5)31-21(6)15-27/h11-12,17,20-22H,7-10,13-16H2,1-6H3/t20-,21+
InChIKeyJVMNZWDHQHWHNY-OYRHEFFESA-N
MW464.67 g/mol
LogP3.52
Rot. Bonds6

About 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone

2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone (PubChem CID 58144318) has the molecular formula C25H40N2O4S and a molecular weight of 464.67 g/mol. Its IUPAC name is 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
PubChem CID58144318
Molecular FormulaC25H40N2O4S
Molecular Weight464.67 g/mol
Exact Mass464.27
IUPAC Name2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
SMILESCc1cc(N2C[C@@H](C)O[C@@H](C)C2)cc(C)c1CC(=O)N1CCC(CS(=O)(=O)C(C)C)CC1
InChIInChI=1S/C25H40N2O4S/c1-17(2)32(29,30)16-22-7-9-26(10-8-22)25(28)13-24-18(3)11-23(12-19(24)4)27-14-20(5)31-21(6)15-27/h11-12,17,20-22H,7-10,13-16H2,1-6H3/t20-,21+
InChIKeyJVMNZWDHQHWHNY-OYRHEFFESA-N
XLogP3.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.67
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 159107608
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145410
2-(4-propan-2-ylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58145380
N-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylphenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide
CID 20630032
2-(4-cyclopentyloxy-2-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144427
(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 158176073
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone
CID 58144984
5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]chromen-2-one
CID 58143792
2-(4-cyclohexyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58145256
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-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58144853
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
CID 58144336

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone (CID 58144318) is 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone is Cc1cc(N2C[C@@H](C)O[C@@H](C)C2)cc(C)c1CC(=O)N1CCC(CS(=O)(=O)C(C)C)CC1.
What is the InChIKey of 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone?
The InChIKey is JVMNZWDHQHWHNY-OYRHEFFESA-N. The full InChI is InChI=1S/C25H40N2O4S/c1-17(2)32(29,30)16-22-7-9-26(10-8-22)25(28)13-24-18(3)11-23(12-19(24)4)27-14-20(5)31-21(6)15-27/h11-12,17,20-22H,7-10,13-16H2,1-6H3/t20-,21+.
What are the key properties of 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone?
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone has a molecular weight of 464.67 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 58144318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).