1-(2-fluoro-3,6-dimethylphenyl)-1-phenyl-3-(2-sulfamoylphenyl)urea

C21H20FN3O3S — CID 122179678

IUPAC1-(2-fluoro-3,6-dimethylphenyl)-1-phenyl-3-(2-sulfamoylphenyl)urea
SMILESCc1ccc(C)c(N(C(=O)Nc2ccccc2S(N)(=O)=O)c2ccccc2)c1F
InChIInChI=1S/C21H20FN3O3S/c1-14-12-13-15(2)20(19(14)22)25(16-8-4-3-5-9-16)21(26)24-17-10-6-7-11-18(17)29(23,27)28/h3-13H,1-2H3,(H,24,26)(H2,23,27,28)
InChIKeyXYDPXCTULKXYFN-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.46
Rot. Bonds4

About 1-(2-fluoro-3,6-dimethylphenyl)-1-phenyl-3-(2-sulfamoylphenyl)urea

1-(2-fluoro-3,6-dimethylphenyl)-1-phenyl-3-(2-sulfamoylphenyl)urea (PubChem CID 122179678) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-(2-fluoro-3,6-dimethylphenyl)-1-phenyl-3-(2-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-(2-fluoro-3,6-dimethylphenyl)-1-phenyl-3-(2-sulfamoylphenyl)urea
PubChem CID122179678
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name1-(2-fluoro-3,6-dimethylphenyl)-1-phenyl-3-(2-sulfamoylphenyl)urea
SMILESCc1ccc(C)c(N(C(=O)Nc2ccccc2S(N)(=O)=O)c2ccccc2)c1F
InChIInChI=1S/C21H20FN3O3S/c1-14-12-13-15(2)20(19(14)22)25(16-8-4-3-5-9-16)21(26)24-17-10-6-7-11-18(17)29(23,27)28/h3-13H,1-2H3,(H,24,26)(H2,23,27,28)
InChIKeyXYDPXCTULKXYFN-UHFFFAOYSA-N
XLogP4.46
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-diphenyl-3-(2-sulfamoylphenyl)urea
CID 3622343
2-methyl-N-(2-sulfamoylphenyl)benzamide
CID 61130901
1-propan-2-yl-3-(2-sulfamoylphenyl)urea
CID 61131721
3-bromo-4-methyl-N-(2-sulfamoylphenyl)benzamide
CID 81459721
2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid
CID 114898170
1-(2-chlorophenyl)-3-(2-sulfamoylphenyl)urea
CID 61131953
1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea
CID 14868379
1-[(4-methylphenyl)methyl]-3-(2-sulfamoylphenyl)urea
CID 20694113
4-oxo-4-(2-sulfamoylanilino)butanoic acid
CID 61129519
2-methyl-2-(methylamino)-N-(2-sulfamoylphenyl)propanamide
CID 62845991
2-phenylsulfanyl-N-(2-sulfamoylphenyl)acetamide
CID 78992086
2-[(2-sulfamoylphenyl)carbamoyl]butanoic acid
CID 91215602

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3,6-dimethylphenyl)-1-phenyl-3-(2-sulfamoylphenyl)urea?
The IUPAC name of 1-(2-fluoro-3,6-dimethylphenyl)-1-phenyl-3-(2-sulfamoylphenyl)urea (CID 122179678) is 1-(2-fluoro-3,6-dimethylphenyl)-1-phenyl-3-(2-sulfamoylphenyl)urea.
What is the SMILES notation for 1-(2-fluoro-3,6-dimethylphenyl)-1-phenyl-3-(2-sulfamoylphenyl)urea?
The canonical SMILES for 1-(2-fluoro-3,6-dimethylphenyl)-1-phenyl-3-(2-sulfamoylphenyl)urea is Cc1ccc(C)c(N(C(=O)Nc2ccccc2S(N)(=O)=O)c2ccccc2)c1F.
What is the InChIKey of 1-(2-fluoro-3,6-dimethylphenyl)-1-phenyl-3-(2-sulfamoylphenyl)urea?
The InChIKey is XYDPXCTULKXYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-14-12-13-15(2)20(19(14)22)25(16-8-4-3-5-9-16)21(26)24-17-10-6-7-11-18(17)29(23,27)28/h3-13H,1-2H3,(H,24,26)(H2,23,27,28).
What are the key properties of 1-(2-fluoro-3,6-dimethylphenyl)-1-phenyl-3-(2-sulfamoylphenyl)urea?
1-(2-fluoro-3,6-dimethylphenyl)-1-phenyl-3-(2-sulfamoylphenyl)urea has a molecular weight of 413.47 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3,6-dimethylphenyl)-1-phenyl-3-(2-sulfamoylphenyl)urea is sourced from PubChem (CID 122179678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).