1-[4-(2,4-difluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C19H15F2N3O3S — CID 66610778

IUPAC1-[4-(2,4-difluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C19H15F2N3O3S/c20-14-3-8-18(17(21)10-14)28(26,27)16-6-4-15(5-7-16)24-19(25)23-12-13-2-1-9-22-11-13/h1-11H,12H2,(H2,23,24,25)
InChIKeyAYWDWCZVSKGRQX-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.51
Rot. Bonds5

About 1-[4-(2,4-difluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(2,4-difluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610778) has the molecular formula C19H15F2N3O3S and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610778
Molecular FormulaC19H15F2N3O3S
Molecular Weight403.41 g/mol
Exact Mass403.08
IUPAC Name1-[4-(2,4-difluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C19H15F2N3O3S/c20-14-3-8-18(17(21)10-14)28(26,27)16-6-4-15(5-7-16)24-19(25)23-12-13-2-1-9-22-11-13/h1-11H,12H2,(H2,23,24,25)
InChIKeyAYWDWCZVSKGRQX-UHFFFAOYSA-N
XLogP3.51
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(2,4-difluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610778) is 1-[4-(2,4-difluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(2,4-difluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(2,4-difluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of 1-[4-(2,4-difluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is AYWDWCZVSKGRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O3S/c20-14-3-8-18(17(21)10-14)28(26,27)16-6-4-15(5-7-16)24-19(25)23-12-13-2-1-9-22-11-13/h1-11H,12H2,(H2,23,24,25).
What are the key properties of 1-[4-(2,4-difluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(2,4-difluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 403.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).