1-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C22H22FN3O4S — CID 66609416

IUPAC1-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCCOc1ccc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1F
InChIInChI=1S/C22H22FN3O4S/c1-2-12-30-21-10-9-19(13-20(21)23)31(28,29)18-7-5-17(6-8-18)26-22(27)25-15-16-4-3-11-24-14-16/h3-11,13-14H,2,12,15H2,1H3,(H2,25,26,27)
InChIKeyXRURPNVNLWTXQJ-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.16
Rot. Bonds8

About 1-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66609416) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66609416
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name1-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCCOc1ccc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1F
InChIInChI=1S/C22H22FN3O4S/c1-2-12-30-21-10-9-19(13-20(21)23)31(28,29)18-7-5-17(6-8-18)26-22(27)25-15-16-4-3-11-24-14-16/h3-11,13-14H,2,12,15H2,1H3,(H2,25,26,27)
InChIKeyXRURPNVNLWTXQJ-UHFFFAOYSA-N
XLogP4.16
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-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-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66609416) is 1-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is CCCOc1ccc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1F.
What is the InChIKey of 1-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is XRURPNVNLWTXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-2-12-30-21-10-9-19(13-20(21)23)31(28,29)18-7-5-17(6-8-18)26-22(27)25-15-16-4-3-11-24-14-16/h3-11,13-14H,2,12,15H2,1H3,(H2,25,26,27).
What are the key properties of 1-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 443.50 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66609416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).