1-(3-fluoro-2-pyridinyl)-3-(2-phenyl-5-propylsulfonylphenyl)urea

C21H20FN3O3S — CID 157344918

IUPAC1-(3-fluoro-2-pyridinyl)-3-(2-phenyl-5-propylsulfonylphenyl)urea
SMILESCCCS(=O)(=O)c1ccc(-c2ccccc2)c(NC(=O)Nc2ncccc2F)c1
InChIInChI=1S/C21H20FN3O3S/c1-2-13-29(27,28)16-10-11-17(15-7-4-3-5-8-15)19(14-16)24-21(26)25-20-18(22)9-6-12-23-20/h3-12,14H,2,13H2,1H3,(H2,23,24,25,26)
InChIKeyBGVMIMFYHARWMJ-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.72
Rot. Bonds6

About 1-(3-fluoro-2-pyridinyl)-3-(2-phenyl-5-propylsulfonylphenyl)urea

1-(3-fluoro-2-pyridinyl)-3-(2-phenyl-5-propylsulfonylphenyl)urea (PubChem CID 157344918) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-(3-fluoro-2-pyridinyl)-3-(2-phenyl-5-propylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-(3-fluoro-2-pyridinyl)-3-(2-phenyl-5-propylsulfonylphenyl)urea
PubChem CID157344918
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name1-(3-fluoro-2-pyridinyl)-3-(2-phenyl-5-propylsulfonylphenyl)urea
SMILESCCCS(=O)(=O)c1ccc(-c2ccccc2)c(NC(=O)Nc2ncccc2F)c1
InChIInChI=1S/C21H20FN3O3S/c1-2-13-29(27,28)16-10-11-17(15-7-4-3-5-8-15)19(14-16)24-21(26)25-20-18(22)9-6-12-23-20/h3-12,14H,2,13H2,1H3,(H2,23,24,25,26)
InChIKeyBGVMIMFYHARWMJ-UHFFFAOYSA-N
XLogP4.72
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-pyridinyl)-3-(2-phenyl-5-propylsulfonylphenyl)urea?
The IUPAC name of 1-(3-fluoro-2-pyridinyl)-3-(2-phenyl-5-propylsulfonylphenyl)urea (CID 157344918) is 1-(3-fluoro-2-pyridinyl)-3-(2-phenyl-5-propylsulfonylphenyl)urea.
What is the SMILES notation for 1-(3-fluoro-2-pyridinyl)-3-(2-phenyl-5-propylsulfonylphenyl)urea?
The canonical SMILES for 1-(3-fluoro-2-pyridinyl)-3-(2-phenyl-5-propylsulfonylphenyl)urea is CCCS(=O)(=O)c1ccc(-c2ccccc2)c(NC(=O)Nc2ncccc2F)c1.
What is the InChIKey of 1-(3-fluoro-2-pyridinyl)-3-(2-phenyl-5-propylsulfonylphenyl)urea?
The InChIKey is BGVMIMFYHARWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-2-13-29(27,28)16-10-11-17(15-7-4-3-5-8-15)19(14-16)24-21(26)25-20-18(22)9-6-12-23-20/h3-12,14H,2,13H2,1H3,(H2,23,24,25,26).
What are the key properties of 1-(3-fluoro-2-pyridinyl)-3-(2-phenyl-5-propylsulfonylphenyl)urea?
1-(3-fluoro-2-pyridinyl)-3-(2-phenyl-5-propylsulfonylphenyl)urea has a molecular weight of 413.47 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-pyridinyl)-3-(2-phenyl-5-propylsulfonylphenyl)urea is sourced from PubChem (CID 157344918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).