1,1-dimethyl-3-[(2-methylsulfonylphenyl)methyl]urea

C11H16N2O3S — CID 110470450

IUPAC1,1-dimethyl-3-[(2-methylsulfonylphenyl)methyl]urea
SMILESCN(C)C(=O)NCc1ccccc1S(C)(=O)=O
InChIInChI=1S/C11H16N2O3S/c1-13(2)11(14)12-8-9-6-4-5-7-10(9)17(3,15)16/h4-7H,8H2,1-3H3,(H,12,14)
InChIKeyJRZIIORJNXRENP-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.86
Rot. Bonds3

About 1,1-dimethyl-3-[(2-methylsulfonylphenyl)methyl]urea

1,1-dimethyl-3-[(2-methylsulfonylphenyl)methyl]urea (PubChem CID 110470450) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(2-methylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(2-methylsulfonylphenyl)methyl]urea
PubChem CID110470450
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name1,1-dimethyl-3-[(2-methylsulfonylphenyl)methyl]urea
SMILESCN(C)C(=O)NCc1ccccc1S(C)(=O)=O
InChIInChI=1S/C11H16N2O3S/c1-13(2)11(14)12-8-9-6-4-5-7-10(9)17(3,15)16/h4-7H,8H2,1-3H3,(H,12,14)
InChIKeyJRZIIORJNXRENP-UHFFFAOYSA-N
XLogP0.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylamino)-N-[(2-methylsulfonylphenyl)methyl]acetamide
CID 110470517
N,N-dimethyl-2-(2-methylsulfonylphenyl)acetamide
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N-methyl-N-[(2-methylsulfonylphenyl)methyl]hydroxylamine
CID 82613603
2-methoxy-N-[(2-methylsulfonylphenyl)methyl]acetamide
CID 110470575
N-methyl-2-(2-methylsulfonylphenyl)acetamide
CID 110487093
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-methylbut-2-enamide
CID 47143995
1-benzyl-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 24664693
N,N-dimethyl-3-(2-methylsulfonylanilino)propanamide
CID 54934964
N-[2-(2-methylsulfonylphenyl)ethyl]propanamide
CID 110477488
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylsulfonylbenzamide
CID 31311834
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylurea
CID 17459150
2-amino-3-(2-methylsulfonylphenyl)propanoic acid
CID 117359904

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(2-methylsulfonylphenyl)methyl]urea?
The IUPAC name of 1,1-dimethyl-3-[(2-methylsulfonylphenyl)methyl]urea (CID 110470450) is 1,1-dimethyl-3-[(2-methylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(2-methylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(2-methylsulfonylphenyl)methyl]urea is CN(C)C(=O)NCc1ccccc1S(C)(=O)=O.
What is the InChIKey of 1,1-dimethyl-3-[(2-methylsulfonylphenyl)methyl]urea?
The InChIKey is JRZIIORJNXRENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-13(2)11(14)12-8-9-6-4-5-7-10(9)17(3,15)16/h4-7H,8H2,1-3H3,(H,12,14).
What are the key properties of 1,1-dimethyl-3-[(2-methylsulfonylphenyl)methyl]urea?
1,1-dimethyl-3-[(2-methylsulfonylphenyl)methyl]urea has a molecular weight of 256.33 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(2-methylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 110470450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).