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

C21H21FN4O4S — CID 66610687

IUPAC1-[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c(F)c1
InChIInChI=1S/C21H21FN4O4S/c1-2-30-17-7-10-20(19(22)12-17)26-31(28,29)18-8-5-16(6-9-18)25-21(27)24-14-15-4-3-11-23-13-15/h3-13,26H,2,14H2,1H3,(H2,24,25,27)
InChIKeyNFOJBETXIUNOLI-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.74
Rot. Bonds8

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

1-[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610687) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610687
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Name1-[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c(F)c1
InChIInChI=1S/C21H21FN4O4S/c1-2-30-17-7-10-20(19(22)12-17)26-31(28,29)18-8-5-16(6-9-18)25-21(27)24-14-15-4-3-11-23-13-15/h3-13,26H,2,14H2,1H3,(H2,24,25,27)
InChIKeyNFOJBETXIUNOLI-UHFFFAOYSA-N
XLogP3.74
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610687) is 1-[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c(F)c1.
What is the InChIKey of 1-[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is NFOJBETXIUNOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-2-30-17-7-10-20(19(22)12-17)26-31(28,29)18-8-5-16(6-9-18)25-21(27)24-14-15-4-3-11-23-13-15/h3-13,26H,2,14H2,1H3,(H2,24,25,27).
What are the key properties of 1-[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 444.49 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethoxy-2-fluorophenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).