1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone

C21H33N3O4S — CID 8819185

IUPAC1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1
InChIInChI=1S/C21H33N3O4S/c1-16(2)19-5-7-20(8-6-19)29(26,27)24-11-9-22(10-12-24)15-21(25)23-13-17(3)28-18(4)14-23/h5-8,16-18H,9-15H2,1-4H3/t17-,18-/m0/s1
InChIKeyWODJTAFRCLMFCB-ROUUACIJSA-N
MW423.58 g/mol
LogP1.75
Rot. Bonds5

About 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone

1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 8819185) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID8819185
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1
InChIInChI=1S/C21H33N3O4S/c1-16(2)19-5-7-20(8-6-19)29(26,27)24-11-9-22(10-12-24)15-21(25)23-13-17(3)28-18(4)14-23/h5-8,16-18H,9-15H2,1-4H3/t17-,18-/m0/s1
InChIKeyWODJTAFRCLMFCB-ROUUACIJSA-N
XLogP1.75
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902944
4-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]benzenesulfonamide
CID 171996432
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
tert-butyl 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetate
CID 8819198
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8693013
[(1R,2S)-2-methylcyclopropyl]-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9344045
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8742937
N-(propan-2-ylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8796879
3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119680786
N-(2,3-dimethylcyclohexyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 42913737
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112799963
2-(cyclopropylmethylamino)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119680778

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 8819185) is 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone is CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is WODJTAFRCLMFCB-ROUUACIJSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-16(2)19-5-7-20(8-6-19)29(26,27)24-11-9-22(10-12-24)15-21(25)23-13-17(3)28-18(4)14-23/h5-8,16-18H,9-15H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone?
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 423.58 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 8819185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).