3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea

C13H18N2O4S — CID 78924912

IUPAC3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
SMILESCC(=O)c1ccc(NC(=O)N(C)CCS(C)(=O)=O)cc1
InChIInChI=1S/C13H18N2O4S/c1-10(16)11-4-6-12(7-5-11)14-13(17)15(2)8-9-20(3,18)19/h4-7H,8-9H2,1-3H3,(H,14,17)
InChIKeyHOBJYCTZESYBFW-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.40
Rot. Bonds5

About 3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea

3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea (PubChem CID 78924912) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea.

Molecular Properties

Compound Name3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
PubChem CID78924912
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
SMILESCC(=O)c1ccc(NC(=O)N(C)CCS(C)(=O)=O)cc1
InChIInChI=1S/C13H18N2O4S/c1-10(16)11-4-6-12(7-5-11)14-13(17)15(2)8-9-20(3,18)19/h4-7H,8-9H2,1-3H3,(H,14,17)
InChIKeyHOBJYCTZESYBFW-UHFFFAOYSA-N
XLogP1.40
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-acetylphenyl)-1-methyl-1-pentylurea
CID 61347403
3-(3-aminophenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
CID 79863865
2-[(4-acetylphenyl)carbamoyl-methylamino]-N,N-dimethylacetamide
CID 60724134
2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 107796357
3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea
CID 115612021
3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 79845706
N-(4-acetylphenyl)-3-(dimethylsulfamoyl)propanamide
CID 110343404
3-(4-acetylphenyl)-1-ethyl-1-propan-2-ylurea
CID 61346463
1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea
CID 108875324
4-bromo-N-methyl-N-(2-methylsulfonylethyl)benzamide
CID 78924767
3-(4-acetylphenyl)-1-methyl-1-pentan-2-ylurea
CID 47186238
5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 79846761

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea?
The IUPAC name of 3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea (CID 78924912) is 3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea.
What is the SMILES notation for 3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea?
The canonical SMILES for 3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea is CC(=O)c1ccc(NC(=O)N(C)CCS(C)(=O)=O)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea?
The InChIKey is HOBJYCTZESYBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10(16)11-4-6-12(7-5-11)14-13(17)15(2)8-9-20(3,18)19/h4-7H,8-9H2,1-3H3,(H,14,17).
What are the key properties of 3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea?
3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea has a molecular weight of 298.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea is sourced from PubChem (CID 78924912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).