[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate

C22H26N2O6S — CID 55393607

IUPAC[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C(C)OC(=O)c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C22H26N2O6S/c1-14-7-5-8-15(2)20(14)24-19(25)12-23-21(26)16(3)30-22(27)18-10-6-9-17(11-18)13-31(4,28)29/h5-11,16H,12-13H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyRQZRXTCYYLIHNZ-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.15
Rot. Bonds8

About [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate

[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 55393607) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
PubChem CID55393607
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C(C)OC(=O)c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C22H26N2O6S/c1-14-7-5-8-15(2)20(14)24-19(25)12-23-21(26)16(3)30-22(27)18-10-6-9-17(11-18)13-31(4,28)29/h5-11,16H,12-13H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyRQZRXTCYYLIHNZ-UHFFFAOYSA-N
XLogP2.15
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate with MolForge

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Related Compounds

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974758
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974565
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836815
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974519
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(methylsulfonylmethyl)benzamide
CID 9426086
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836907
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 46825905
[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 29407800
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974601
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate
CID 55497357
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974656
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55423609

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate (CID 55393607) is [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate is Cc1cccc(C)c1NC(=O)CNC(=O)C(C)OC(=O)c1cccc(CS(C)(=O)=O)c1.
What is the InChIKey of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is RQZRXTCYYLIHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-14-7-5-8-15(2)20(14)24-19(25)12-23-21(26)16(3)30-22(27)18-10-6-9-17(11-18)13-31(4,28)29/h5-11,16H,12-13H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 446.53 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 55393607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).