1-[2-ethoxy-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

C18H19F3N4O5S — CID 90101474

IUPAC1-[2-ethoxy-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCOc1ncc(S(=O)(=O)NC2COC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O5S/c1-2-30-16-15(7-14(8-22-16)31(27,28)25-13-9-29-10-13)24-17(26)23-12-5-3-4-11(6-12)18(19,20)21/h3-8,13,25H,2,9-10H2,1H3,(H2,23,24,26)
InChIKeyAQQJMGSBYCNLAO-UHFFFAOYSA-N
MW460.43 g/mol
LogP2.82
Rot. Bonds7

About 1-[2-ethoxy-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-ethoxy-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90101474) has the molecular formula C18H19F3N4O5S and a molecular weight of 460.43 g/mol. Its IUPAC name is 1-[2-ethoxy-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-ethoxy-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90101474
Molecular FormulaC18H19F3N4O5S
Molecular Weight460.43 g/mol
Exact Mass460.10
IUPAC Name1-[2-ethoxy-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCOc1ncc(S(=O)(=O)NC2COC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O5S/c1-2-30-16-15(7-14(8-22-16)31(27,28)25-13-9-29-10-13)24-17(26)23-12-5-3-4-11(6-12)18(19,20)21/h3-8,13,25H,2,9-10H2,1H3,(H2,23,24,26)
InChIKeyAQQJMGSBYCNLAO-UHFFFAOYSA-N
XLogP2.82
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 90101493
CID 90101671
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CID 90145446
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CID 118033551
CID 118033551
CID 90101590
CID 90101590
CID 66610200
CID 66610200
CID 66883113
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CID 66883153
CID 66883153

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-ethoxy-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90101474) is 1-[2-ethoxy-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-ethoxy-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-ethoxy-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is CCOc1ncc(S(=O)(=O)NC2COC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-ethoxy-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AQQJMGSBYCNLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O5S/c1-2-30-16-15(7-14(8-22-16)31(27,28)25-13-9-29-10-13)24-17(26)23-12-5-3-4-11(6-12)18(19,20)21/h3-8,13,25H,2,9-10H2,1H3,(H2,23,24,26).
What are the key properties of 1-[2-ethoxy-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-ethoxy-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 460.43 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxy-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90101474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).