[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C24H32N2O6S — CID 42984343

IUPAC[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)c(C)n1C(C)C
InChIInChI=1S/C24H32N2O6S/c1-15(2)26-16(3)10-22(19(26)6)23(27)14-31-24(28)20-8-7-9-21(11-20)33(29,30)25-12-17(4)32-18(5)13-25/h7-11,15,17-18H,12-14H2,1-6H3
InChIKeyHXVMWJHGNCJLMC-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.52
Rot. Bonds7

About [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 42984343) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID42984343
Molecular FormulaC24H32N2O6S
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)c(C)n1C(C)C
InChIInChI=1S/C24H32N2O6S/c1-15(2)26-16(3)10-22(19(26)6)23(27)14-31-24(28)20-8-7-9-21(11-20)33(29,30)25-12-17(4)32-18(5)13-25/h7-11,15,17-18H,12-14H2,1-6H3
InChIKeyHXVMWJHGNCJLMC-UHFFFAOYSA-N
XLogP3.52
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2493674
[2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 23935542
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525930
[2-(dimethylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661032
[2-(methylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525926
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 23936818
propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46544170
[2-(diethylamino)-2-oxoethyl] 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661064
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42983147
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 23848686
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525937
(2-oxo-2-piperidin-1-ylethyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661178

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 42984343) is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)c(C)n1C(C)C.
What is the InChIKey of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is HXVMWJHGNCJLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6S/c1-15(2)26-16(3)10-22(19(26)6)23(27)14-31-24(28)20-8-7-9-21(11-20)33(29,30)25-12-17(4)32-18(5)13-25/h7-11,15,17-18H,12-14H2,1-6H3.
What are the key properties of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 476.60 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 42984343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).