1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea

C17H21N3O5S2 — CID 47038984

IUPAC1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea
SMILESCN(C)S(=O)(=O)c1ccc(CNC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H21N3O5S2/c1-20(2)27(24,25)16-8-4-13(5-9-16)12-18-17(21)19-14-6-10-15(11-7-14)26(3,22)23/h4-11H,12H2,1-3H3,(H2,18,19,21)
InChIKeyRTTORMWPDJVSGU-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.66
Rot. Bonds6

About 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea

1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea (PubChem CID 47038984) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea
PubChem CID47038984
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea
SMILESCN(C)S(=O)(=O)c1ccc(CNC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H21N3O5S2/c1-20(2)27(24,25)16-8-4-13(5-9-16)12-18-17(21)19-14-6-10-15(11-7-14)26(3,22)23/h4-11H,12H2,1-3H3,(H2,18,19,21)
InChIKeyRTTORMWPDJVSGU-UHFFFAOYSA-N
XLogP1.66
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dichlorophenyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]urea
CID 47038787
1-[(4-cyclopropylphenyl)methyl]-3-(4-methylsulfonylphenyl)urea
CID 119047504
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-fluorophenyl)urea
CID 55739918
N-[(4-acetamidophenyl)methyl]-4-(dimethylsulfamoyl)benzamide
CID 8006630
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 47038741
4-(dimethylsulfamoyl)-N-(4-methylsulfonylphenyl)benzamide
CID 4845311
1-[3-(difluoromethoxy)phenyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]urea
CID 55738445
1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea
CID 47252542
4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid
CID 108899031
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylsulfonylbenzamide
CID 55846283
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(4-methylsulfonylphenyl)urea
CID 86987517
1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea
CID 110774671

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea?
The IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea (CID 47038984) is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea is CN(C)S(=O)(=O)c1ccc(CNC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea?
The InChIKey is RTTORMWPDJVSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-20(2)27(24,25)16-8-4-13(5-9-16)12-18-17(21)19-14-6-10-15(11-7-14)26(3,22)23/h4-11H,12H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea?
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea has a molecular weight of 411.51 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea is sourced from PubChem (CID 47038984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).