1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C21H21FN4O3S — CID 90011717

IUPAC1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H21FN4O3S/c22-18-5-3-16(4-6-18)11-13-25-30(28,29)20-9-7-19(8-10-20)26-21(27)24-15-17-2-1-12-23-14-17/h1-10,12,14,25H,11,13,15H2,(H2,24,26,27)
InChIKeyNDBWVKNIJGRTHB-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.06
Rot. Bonds8

About 1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 90011717) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID90011717
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H21FN4O3S/c22-18-5-3-16(4-6-18)11-13-25-30(28,29)20-9-7-19(8-10-20)26-21(27)24-15-17-2-1-12-23-14-17/h1-10,12,14,25H,11,13,15H2,(H2,24,26,27)
InChIKeyNDBWVKNIJGRTHB-UHFFFAOYSA-N
XLogP3.06
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 90011717) is 1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is NDBWVKNIJGRTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c22-18-5-3-16(4-6-18)11-13-25-30(28,29)20-9-7-19(8-10-20)26-21(27)24-15-17-2-1-12-23-14-17/h1-10,12,14,25H,11,13,15H2,(H2,24,26,27).
What are the key properties of 1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 428.49 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 90011717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).