1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)urea

C13H17N5O3S — CID 49253811

IUPAC1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)urea
SMILESCNS(=O)(=O)Cc1cccc(CNC(=O)Nc2cn[nH]c2)c1
InChIInChI=1S/C13H17N5O3S/c1-14-22(20,21)9-11-4-2-3-10(5-11)6-15-13(19)18-12-7-16-17-8-12/h2-5,7-8,14H,6,9H2,1H3,(H,16,17)(H2,15,18,19)
InChIKeyGQYHLUBROHAZEB-UHFFFAOYSA-N
MW323.38 g/mol
LogP0.78
Rot. Bonds6

About 1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)urea

1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)urea (PubChem CID 49253811) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)urea
PubChem CID49253811
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)urea
SMILESCNS(=O)(=O)Cc1cccc(CNC(=O)Nc2cn[nH]c2)c1
InChIInChI=1S/C13H17N5O3S/c1-14-22(20,21)9-11-4-2-3-10(5-11)6-15-13(19)18-12-7-16-17-8-12/h2-5,7-8,14H,6,9H2,1H3,(H,16,17)(H2,15,18,19)
InChIKeyGQYHLUBROHAZEB-UHFFFAOYSA-N
XLogP0.78
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)urea?
The IUPAC name of 1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)urea (CID 49253811) is 1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)urea.
What is the SMILES notation for 1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)urea?
The canonical SMILES for 1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)urea is CNS(=O)(=O)Cc1cccc(CNC(=O)Nc2cn[nH]c2)c1.
What is the InChIKey of 1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)urea?
The InChIKey is GQYHLUBROHAZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-14-22(20,21)9-11-4-2-3-10(5-11)6-15-13(19)18-12-7-16-17-8-12/h2-5,7-8,14H,6,9H2,1H3,(H,16,17)(H2,15,18,19).
What are the key properties of 1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)urea?
1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)urea has a molecular weight of 323.38 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)urea is sourced from PubChem (CID 49253811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).