1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-(4-sulfamoylphenyl)urea

C22H20N6O5S2 — CID 155811826

IUPAC1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C22H20N6O5S2/c23-34(30,31)18-10-6-16(7-11-18)26-22(29)27-20-14-25-28(21(20)15-4-2-1-3-5-15)17-8-12-19(13-9-17)35(24,32)33/h1-14H,(H2,23,30,31)(H2,24,32,33)(H2,26,27,29)
InChIKeyZOOBJKVJHXVCFM-UHFFFAOYSA-N
MW512.57 g/mol
LogP2.48
Rot. Bonds6

About 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-(4-sulfamoylphenyl)urea

1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155811826) has the molecular formula C22H20N6O5S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-(4-sulfamoylphenyl)urea
PubChem CID155811826
Molecular FormulaC22H20N6O5S2
Molecular Weight512.57 g/mol
Exact Mass512.09
IUPAC Name1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C22H20N6O5S2/c23-34(30,31)18-10-6-16(7-11-18)26-22(29)27-20-14-25-28(21(20)15-4-2-1-3-5-15)17-8-12-19(13-9-17)35(24,32)33/h1-14H,(H2,23,30,31)(H2,24,32,33)(H2,26,27,29)
InChIKeyZOOBJKVJHXVCFM-UHFFFAOYSA-N
XLogP2.48
TPSA179.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-(4-sulfamoylphenyl)urea (CID 155811826) is 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is ZOOBJKVJHXVCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5S2/c23-34(30,31)18-10-6-16(7-11-18)26-22(29)27-20-14-25-28(21(20)15-4-2-1-3-5-15)17-8-12-19(13-9-17)35(24,32)33/h1-14H,(H2,23,30,31)(H2,24,32,33)(H2,26,27,29).
What are the key properties of 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-(4-sulfamoylphenyl)urea?
1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 512.57 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155811826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).