1-[4-(4-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C20H18FN3O4S — CID 56929727

IUPAC1-[4-(4-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(F)ccc1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C20H18FN3O4S/c1-28-18-11-15(21)4-9-19(18)29(26,27)17-7-5-16(6-8-17)24-20(25)23-13-14-3-2-10-22-12-14/h2-12H,13H2,1H3,(H2,23,24,25)
InChIKeyHDZLKYKQPJOOIT-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.38
Rot. Bonds6

About 1-[4-(4-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(4-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 56929727) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-[4-(4-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(4-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID56929727
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Name1-[4-(4-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(F)ccc1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C20H18FN3O4S/c1-28-18-11-15(21)4-9-19(18)29(26,27)17-7-5-16(6-8-17)24-20(25)23-13-14-3-2-10-22-12-14/h2-12H,13H2,1H3,(H2,23,24,25)
InChIKeyHDZLKYKQPJOOIT-UHFFFAOYSA-N
XLogP3.38
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(4-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 56929727) is 1-[4-(4-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(4-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(4-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is COc1cc(F)ccc1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-(4-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is HDZLKYKQPJOOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-28-18-11-15(21)4-9-19(18)29(26,27)17-7-5-16(6-8-17)24-20(25)23-13-14-3-2-10-22-12-14/h2-12H,13H2,1H3,(H2,23,24,25).
What are the key properties of 1-[4-(4-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(4-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 415.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-2-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 56929727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).