[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C25H32N2O6S — CID 55398268

IUPAC[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCCc1ccc(CN(C)C(=O)COC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)cc1
InChIInChI=1S/C25H32N2O6S/c1-5-20-6-8-21(9-7-20)16-26(4)24(28)17-32-25(29)22-10-12-23(13-11-22)34(30,31)27-14-18(2)33-19(3)15-27/h6-13,18-19H,5,14-17H2,1-4H3
InChIKeyBFFDCQKDVKJKLC-UHFFFAOYSA-N
MW488.61 g/mol
LogP2.86
Rot. Bonds8

About [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 55398268) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID55398268
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCCc1ccc(CN(C)C(=O)COC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)cc1
InChIInChI=1S/C25H32N2O6S/c1-5-20-6-8-21(9-7-20)16-26(4)24(28)17-32-25(29)22-10-12-23(13-11-22)34(30,31)27-14-18(2)33-19(3)15-27/h6-13,18-19H,5,14-17H2,1-4H3
InChIKeyBFFDCQKDVKJKLC-UHFFFAOYSA-N
XLogP2.86
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55304439
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 27894234
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55398284
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42968222
propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43008143
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 42979506
[2-(dimethylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661032
2-phenylethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764337
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 40778384
methyl 4-[[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]oxyacetyl]amino]benzoate
CID 42967897
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42968218
[2-(diethylamino)-2-oxoethyl] 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661064

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 55398268) is [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CCc1ccc(CN(C)C(=O)COC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)cc1.
What is the InChIKey of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is BFFDCQKDVKJKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-5-20-6-8-21(9-7-20)16-26(4)24(28)17-32-25(29)22-10-12-23(13-11-22)34(30,31)27-14-18(2)33-19(3)15-27/h6-13,18-19H,5,14-17H2,1-4H3.
What are the key properties of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 488.61 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 55398268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).