1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea

C18H18FN5O3S — CID 135222681

IUPAC1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)NCc2cccc(F)c2)cc1
InChIInChI=1S/C18H18FN5O3S/c19-15-3-1-2-13(8-15)12-23-28(26,27)17-6-4-16(5-7-17)24-18(25)20-9-14-10-21-22-11-14/h1-8,10-11,23H,9,12H2,(H,21,22)(H2,20,24,25)
InChIKeyOGOUHVIPYLIOBE-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.35
Rot. Bonds7

About 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea

1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea (PubChem CID 135222681) has the molecular formula C18H18FN5O3S and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
PubChem CID135222681
Molecular FormulaC18H18FN5O3S
Molecular Weight403.44 g/mol
Exact Mass403.11
IUPAC Name1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)NCc2cccc(F)c2)cc1
InChIInChI=1S/C18H18FN5O3S/c19-15-3-1-2-13(8-15)12-23-28(26,27)17-6-4-16(5-7-17)24-18(25)20-9-14-10-21-22-11-14/h1-8,10-11,23H,9,12H2,(H,21,22)(H2,20,24,25)
InChIKeyOGOUHVIPYLIOBE-UHFFFAOYSA-N
XLogP2.35
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The IUPAC name of 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea (CID 135222681) is 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea is O=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)NCc2cccc(F)c2)cc1.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The InChIKey is OGOUHVIPYLIOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3S/c19-15-3-1-2-13(8-15)12-23-28(26,27)17-6-4-16(5-7-17)24-18(25)20-9-14-10-21-22-11-14/h1-8,10-11,23H,9,12H2,(H,21,22)(H2,20,24,25).
What are the key properties of 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea has a molecular weight of 403.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea is sourced from PubChem (CID 135222681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).