1-(4-chloro-2-cyanophenyl)-3-[3-[methyl(phenyl)sulfamoyl]phenyl]urea

C21H17ClN4O3S — CID 4517344

IUPAC1-(4-chloro-2-cyanophenyl)-3-[3-[methyl(phenyl)sulfamoyl]phenyl]urea
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2C#N)c1
InChIInChI=1S/C21H17ClN4O3S/c1-26(18-7-3-2-4-8-18)30(28,29)19-9-5-6-17(13-19)24-21(27)25-20-11-10-16(22)12-15(20)14-23/h2-13H,1H3,(H2,24,25,27)
InChIKeyODJSPBNNBQVEHM-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.68
Rot. Bonds5

About 1-(4-chloro-2-cyanophenyl)-3-[3-[methyl(phenyl)sulfamoyl]phenyl]urea

1-(4-chloro-2-cyanophenyl)-3-[3-[methyl(phenyl)sulfamoyl]phenyl]urea (PubChem CID 4517344) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 1-(4-chloro-2-cyanophenyl)-3-[3-[methyl(phenyl)sulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-cyanophenyl)-3-[3-[methyl(phenyl)sulfamoyl]phenyl]urea
PubChem CID4517344
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name1-(4-chloro-2-cyanophenyl)-3-[3-[methyl(phenyl)sulfamoyl]phenyl]urea
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2C#N)c1
InChIInChI=1S/C21H17ClN4O3S/c1-26(18-7-3-2-4-8-18)30(28,29)19-9-5-6-17(13-19)24-21(27)25-20-11-10-16(22)12-15(20)14-23/h2-13H,1H3,(H2,24,25,27)
InChIKeyODJSPBNNBQVEHM-UHFFFAOYSA-N
XLogP4.68
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-cyanophenyl)-3-[3-[methyl(phenyl)sulfamoyl]phenyl]urea?
The IUPAC name of 1-(4-chloro-2-cyanophenyl)-3-[3-[methyl(phenyl)sulfamoyl]phenyl]urea (CID 4517344) is 1-(4-chloro-2-cyanophenyl)-3-[3-[methyl(phenyl)sulfamoyl]phenyl]urea.
What is the SMILES notation for 1-(4-chloro-2-cyanophenyl)-3-[3-[methyl(phenyl)sulfamoyl]phenyl]urea?
The canonical SMILES for 1-(4-chloro-2-cyanophenyl)-3-[3-[methyl(phenyl)sulfamoyl]phenyl]urea is CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2C#N)c1.
What is the InChIKey of 1-(4-chloro-2-cyanophenyl)-3-[3-[methyl(phenyl)sulfamoyl]phenyl]urea?
The InChIKey is ODJSPBNNBQVEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-26(18-7-3-2-4-8-18)30(28,29)19-9-5-6-17(13-19)24-21(27)25-20-11-10-16(22)12-15(20)14-23/h2-13H,1H3,(H2,24,25,27).
What are the key properties of 1-(4-chloro-2-cyanophenyl)-3-[3-[methyl(phenyl)sulfamoyl]phenyl]urea?
1-(4-chloro-2-cyanophenyl)-3-[3-[methyl(phenyl)sulfamoyl]phenyl]urea has a molecular weight of 440.91 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-cyanophenyl)-3-[3-[methyl(phenyl)sulfamoyl]phenyl]urea is sourced from PubChem (CID 4517344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).