1-[4-[2-chloro-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C20H15ClF3N3O4S — CID 66610876

IUPAC1-[4-[2-chloro-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cc(OC(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C20H15ClF3N3O4S/c21-17-8-5-15(31-20(22,23)24)10-18(17)32(29,30)16-6-3-14(4-7-16)27-19(28)26-12-13-2-1-9-25-11-13/h1-11H,12H2,(H2,26,27,28)
InChIKeyYXPPFZHHAJLODS-UHFFFAOYSA-N
MW485.87 g/mol
LogP4.79
Rot. Bonds6

About 1-[4-[2-chloro-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[2-chloro-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610876) has the molecular formula C20H15ClF3N3O4S and a molecular weight of 485.87 g/mol. Its IUPAC name is 1-[4-[2-chloro-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[2-chloro-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610876
Molecular FormulaC20H15ClF3N3O4S
Molecular Weight485.87 g/mol
Exact Mass485.04
IUPAC Name1-[4-[2-chloro-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cc(OC(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C20H15ClF3N3O4S/c21-17-8-5-15(31-20(22,23)24)10-18(17)32(29,30)16-6-3-14(4-7-16)27-19(28)26-12-13-2-1-9-25-11-13/h1-11H,12H2,(H2,26,27,28)
InChIKeyYXPPFZHHAJLODS-UHFFFAOYSA-N
XLogP4.79
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.87
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-chloro-5-(trifluoromethoxy)phenyl]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-[2-chloro-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[2-chloro-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610876) is 1-[4-[2-chloro-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[2-chloro-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[2-chloro-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cc(OC(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of 1-[4-[2-chloro-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is YXPPFZHHAJLODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4S/c21-17-8-5-15(31-20(22,23)24)10-18(17)32(29,30)16-6-3-14(4-7-16)27-19(28)26-12-13-2-1-9-25-11-13/h1-11H,12H2,(H2,26,27,28).
What are the key properties of 1-[4-[2-chloro-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[2-chloro-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 485.87 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).