[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C22H28N2O6S — CID 16528861

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1C
InChIInChI=1S/C22H28N2O6S/c1-5-24-16(3)12-19(17(24)4)20(25)14-30-22(26)18-7-6-15(2)21(13-18)31(27,28)23-8-10-29-11-9-23/h6-7,12-13H,5,8-11,14H2,1-4H3
InChIKeyYMAOOUGMSPBTTF-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.49
Rot. Bonds7

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16528861) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID16528861
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1C
InChIInChI=1S/C22H28N2O6S/c1-5-24-16(3)12-19(17(24)4)20(25)14-30-22(26)18-7-6-15(2)21(13-18)31(27,28)23-8-10-29-11-9-23/h6-7,12-13H,5,8-11,14H2,1-4H3
InChIKeyYMAOOUGMSPBTTF-UHFFFAOYSA-N
XLogP2.49
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521123
(2-methoxy-2-oxoethyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568664
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2659545
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3671172
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 43023467
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316004
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42967253
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16528945
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 7825374
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 42967268
[2-(2,5-diethylphenyl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42986055
[2-oxo-2-(1-phenylethylamino)ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16528946

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 16528861) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is CCn1c(C)cc(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is YMAOOUGMSPBTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-5-24-16(3)12-19(17(24)4)20(25)14-30-22(26)18-7-6-15(2)21(13-18)31(27,28)23-8-10-29-11-9-23/h6-7,12-13H,5,8-11,14H2,1-4H3.
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 448.54 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16528861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).