1-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C16H16F2N4O3S — CID 56928868

IUPAC1-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CC(F)(F)C2)cc1
InChIInChI=1S/C16H16F2N4O3S/c17-16(18)10-22(11-16)26(24,25)14-5-3-13(4-6-14)21-15(23)20-9-12-2-1-7-19-8-12/h1-8H,9-11H2,(H2,20,21,23)
InChIKeyHXANAXMEASJDDP-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.04
Rot. Bonds5

About 1-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 56928868) has the molecular formula C16H16F2N4O3S and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID56928868
Molecular FormulaC16H16F2N4O3S
Molecular Weight382.39 g/mol
Exact Mass382.09
IUPAC Name1-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CC(F)(F)C2)cc1
InChIInChI=1S/C16H16F2N4O3S/c17-16(18)10-22(11-16)26(24,25)14-5-3-13(4-6-14)21-15(23)20-9-12-2-1-7-19-8-12/h1-8H,9-11H2,(H2,20,21,23)
InChIKeyHXANAXMEASJDDP-UHFFFAOYSA-N
XLogP2.04
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 56928868) is 1-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CC(F)(F)C2)cc1.
What is the InChIKey of 1-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is HXANAXMEASJDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O3S/c17-16(18)10-22(11-16)26(24,25)14-5-3-13(4-6-14)21-15(23)20-9-12-2-1-7-19-8-12/h1-8H,9-11H2,(H2,20,21,23).
What are the key properties of 1-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 382.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 56928868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).