1-[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C21H20FN3O4S — CID 66610574

IUPAC1-[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCOc1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)ccc1F
InChIInChI=1S/C21H20FN3O4S/c1-2-29-20-12-18(9-10-19(20)22)30(27,28)17-7-5-16(6-8-17)25-21(26)24-14-15-4-3-11-23-13-15/h3-13H,2,14H2,1H3,(H2,24,25,26)
InChIKeySTKUXMXYPMALSP-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.77
Rot. Bonds7

About 1-[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610574) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610574
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name1-[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCOc1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)ccc1F
InChIInChI=1S/C21H20FN3O4S/c1-2-29-20-12-18(9-10-19(20)22)30(27,28)17-7-5-16(6-8-17)25-21(26)24-14-15-4-3-11-23-13-15/h3-13H,2,14H2,1H3,(H2,24,25,26)
InChIKeySTKUXMXYPMALSP-UHFFFAOYSA-N
XLogP3.77
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610574) is 1-[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is CCOc1cc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)ccc1F.
What is the InChIKey of 1-[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is STKUXMXYPMALSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-2-29-20-12-18(9-10-19(20)22)30(27,28)17-7-5-16(6-8-17)25-21(26)24-14-15-4-3-11-23-13-15/h3-13H,2,14H2,1H3,(H2,24,25,26).
What are the key properties of 1-[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 429.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).