1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea

C9H12N2O4S — CID 19967425

IUPAC1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea
SMILESCN(O)C(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C9H12N2O4S/c1-11(13)9(12)10-7-3-5-8(6-4-7)16(2,14)15/h3-6,13H,1-2H3,(H,10,12)
InChIKeyINWTVKADJULPBO-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.94
Rot. Bonds2

About 1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea

1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea (PubChem CID 19967425) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea
PubChem CID19967425
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea
SMILESCN(O)C(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C9H12N2O4S/c1-11(13)9(12)10-7-3-5-8(6-4-7)16(2,14)15/h3-6,13H,1-2H3,(H,10,12)
InChIKeyINWTVKADJULPBO-UHFFFAOYSA-N
XLogP0.94
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55695530
2-methoxy-N-(4-methylsulfonylphenyl)propanamide
CID 47300837
2-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 51331498
4-(dimethylsulfamoyl)-N-(4-methylsulfonylphenyl)benzamide
CID 4845311
2-amino-2-methyl-N-(4-methylsulfonylphenyl)propanamide
CID 61264590
(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)-N-(4-methylsulfonylphenyl)acetamide
CID 97060573
(2S)-2-amino-3-hydroxy-N-(4-methylsulfonylphenyl)propanamide;hydrochloride
CID 67615409
2-methyl-2-(methylamino)-N-(4-methylsulfonylphenyl)propanamide
CID 55121970
(2S)-2-amino-4-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148804
(2R)-2-amino-N-(4-methylsulfonylphenyl)-2-phenylacetamide
CID 61148899
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 47038984
2-acetamido-2-cyclopentyl-N-(4-methylsulfonylphenyl)acetamide
CID 51272392

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea?
The IUPAC name of 1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea (CID 19967425) is 1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea?
The canonical SMILES for 1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea is CN(O)C(=O)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea?
The InChIKey is INWTVKADJULPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-11(13)9(12)10-7-3-5-8(6-4-7)16(2,14)15/h3-6,13H,1-2H3,(H,10,12).
What are the key properties of 1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea?
1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea has a molecular weight of 244.27 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea is sourced from PubChem (CID 19967425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).