[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate

C21H25N3O6S — CID 27272691

IUPAC[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
SMILESCNS(=O)(=O)c1ccc(CCC(=O)OCC(=O)NC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C21H25N3O6S/c1-14-5-4-6-18(15(14)2)23-21(27)24-19(25)13-30-20(26)12-9-16-7-10-17(11-8-16)31(28,29)22-3/h4-8,10-11,22H,9,12-13H2,1-3H3,(H2,23,24,25,27)
InChIKeyYYGBBUYMALXFGR-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.04
Rot. Bonds8

About [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate

[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate (PubChem CID 27272691) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
PubChem CID27272691
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
SMILESCNS(=O)(=O)c1ccc(CCC(=O)OCC(=O)NC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C21H25N3O6S/c1-14-5-4-6-18(15(14)2)23-21(27)24-19(25)13-30-20(26)12-9-16-7-10-17(11-8-16)31(28,29)22-3/h4-8,10-11,22H,9,12-13H2,1-3H3,(H2,23,24,25,27)
InChIKeyYYGBBUYMALXFGR-UHFFFAOYSA-N
XLogP2.04
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2100125
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 27236835
N-(2,3-dimethylphenyl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide
CID 126236704
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 27727355
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9380070
[2-(1,2-diphenylethylamino)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55375109
[(E)-but-2-enyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55475988
3-(4-aminophenyl)-N-(2,3-dimethylphenyl)propanamide
CID 28713065
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 27213210
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 9473469
[2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate
CID 8506708
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 27213810

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The IUPAC name of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate (CID 27272691) is [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate.
What is the SMILES notation for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The canonical SMILES for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate is CNS(=O)(=O)c1ccc(CCC(=O)OCC(=O)NC(=O)Nc2cccc(C)c2C)cc1.
What is the InChIKey of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The InChIKey is YYGBBUYMALXFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-14-5-4-6-18(15(14)2)23-21(27)24-19(25)13-30-20(26)12-9-16-7-10-17(11-8-16)31(28,29)22-3/h4-8,10-11,22H,9,12-13H2,1-3H3,(H2,23,24,25,27).
What are the key properties of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate has a molecular weight of 447.51 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate is sourced from PubChem (CID 27272691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).