1-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea

C21H22N4O3S — CID 135222512

IUPAC1-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C21H22N4O3S/c1-25(16-18-5-3-2-4-6-18)29(27,28)20-9-7-19(8-10-20)24-21(26)23-15-17-11-13-22-14-12-17/h2-14H,15-16H2,1H3,(H2,23,24,26)
InChIKeyIIBMDGVYQXUMTJ-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.22
Rot. Bonds7

About 1-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea

1-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 135222512) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID135222512
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name1-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C21H22N4O3S/c1-25(16-18-5-3-2-4-6-18)29(27,28)20-9-7-19(8-10-20)24-21(26)23-15-17-11-13-22-14-12-17/h2-14H,15-16H2,1H3,(H2,23,24,26)
InChIKeyIIBMDGVYQXUMTJ-UHFFFAOYSA-N
XLogP3.22
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea (CID 135222512) is 1-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea is CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1.
What is the InChIKey of 1-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is IIBMDGVYQXUMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-25(16-18-5-3-2-4-6-18)29(27,28)20-9-7-19(8-10-20)24-21(26)23-15-17-11-13-22-14-12-17/h2-14H,15-16H2,1H3,(H2,23,24,26).
What are the key properties of 1-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 410.50 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 135222512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).