1-[4-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C20H15ClF3N3O3S — CID 66610901

IUPAC1-[4-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C20H15ClF3N3O3S/c21-18-10-16(7-8-17(18)20(22,23)24)31(29,30)15-5-3-14(4-6-15)27-19(28)26-12-13-2-1-9-25-11-13/h1-11H,12H2,(H2,26,27,28)
InChIKeyBCIUQZVHRWQUKP-UHFFFAOYSA-N
MW469.87 g/mol
LogP4.91
Rot. Bonds5

About 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610901) has the molecular formula C20H15ClF3N3O3S and a molecular weight of 469.87 g/mol. Its IUPAC name is 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610901
Molecular FormulaC20H15ClF3N3O3S
Molecular Weight469.87 g/mol
Exact Mass469.05
IUPAC Name1-[4-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C20H15ClF3N3O3S/c21-18-10-16(7-8-17(18)20(22,23)24)31(29,30)15-5-3-14(4-6-15)27-19(28)26-12-13-2-1-9-25-11-13/h1-11H,12H2,(H2,26,27,28)
InChIKeyBCIUQZVHRWQUKP-UHFFFAOYSA-N
XLogP4.91
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.87
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610901) is 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is BCIUQZVHRWQUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O3S/c21-18-10-16(7-8-17(18)20(22,23)24)31(29,30)15-5-3-14(4-6-15)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-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 469.87 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).