1-cyclopropyl-3-(2-ethoxy-4-fluorophenyl)-1-(1-methylsulfonylpropan-2-yl)urea

C16H23FN2O4S — CID 71855864

IUPAC1-cyclopropyl-3-(2-ethoxy-4-fluorophenyl)-1-(1-methylsulfonylpropan-2-yl)urea
SMILESCCOc1cc(F)ccc1NC(=O)N(C(C)CS(C)(=O)=O)C1CC1
InChIInChI=1S/C16H23FN2O4S/c1-4-23-15-9-12(17)5-8-14(15)18-16(20)19(13-6-7-13)11(2)10-24(3,21)22/h5,8-9,11,13H,4,6-7,10H2,1-3H3,(H,18,20)
InChIKeyXEWPAUWXWJDUNW-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.65
Rot. Bonds7

About 1-cyclopropyl-3-(2-ethoxy-4-fluorophenyl)-1-(1-methylsulfonylpropan-2-yl)urea

1-cyclopropyl-3-(2-ethoxy-4-fluorophenyl)-1-(1-methylsulfonylpropan-2-yl)urea (PubChem CID 71855864) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-cyclopropyl-3-(2-ethoxy-4-fluorophenyl)-1-(1-methylsulfonylpropan-2-yl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-(2-ethoxy-4-fluorophenyl)-1-(1-methylsulfonylpropan-2-yl)urea
PubChem CID71855864
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Name1-cyclopropyl-3-(2-ethoxy-4-fluorophenyl)-1-(1-methylsulfonylpropan-2-yl)urea
SMILESCCOc1cc(F)ccc1NC(=O)N(C(C)CS(C)(=O)=O)C1CC1
InChIInChI=1S/C16H23FN2O4S/c1-4-23-15-9-12(17)5-8-14(15)18-16(20)19(13-6-7-13)11(2)10-24(3,21)22/h5,8-9,11,13H,4,6-7,10H2,1-3H3,(H,18,20)
InChIKeyXEWPAUWXWJDUNW-UHFFFAOYSA-N
XLogP2.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(2-ethoxy-4-fluorophenyl)-1-(1-methylsulfonylpropan-2-yl)urea?
The IUPAC name of 1-cyclopropyl-3-(2-ethoxy-4-fluorophenyl)-1-(1-methylsulfonylpropan-2-yl)urea (CID 71855864) is 1-cyclopropyl-3-(2-ethoxy-4-fluorophenyl)-1-(1-methylsulfonylpropan-2-yl)urea.
What is the SMILES notation for 1-cyclopropyl-3-(2-ethoxy-4-fluorophenyl)-1-(1-methylsulfonylpropan-2-yl)urea?
The canonical SMILES for 1-cyclopropyl-3-(2-ethoxy-4-fluorophenyl)-1-(1-methylsulfonylpropan-2-yl)urea is CCOc1cc(F)ccc1NC(=O)N(C(C)CS(C)(=O)=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-(2-ethoxy-4-fluorophenyl)-1-(1-methylsulfonylpropan-2-yl)urea?
The InChIKey is XEWPAUWXWJDUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-4-23-15-9-12(17)5-8-14(15)18-16(20)19(13-6-7-13)11(2)10-24(3,21)22/h5,8-9,11,13H,4,6-7,10H2,1-3H3,(H,18,20).
What are the key properties of 1-cyclopropyl-3-(2-ethoxy-4-fluorophenyl)-1-(1-methylsulfonylpropan-2-yl)urea?
1-cyclopropyl-3-(2-ethoxy-4-fluorophenyl)-1-(1-methylsulfonylpropan-2-yl)urea has a molecular weight of 358.44 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(2-ethoxy-4-fluorophenyl)-1-(1-methylsulfonylpropan-2-yl)urea is sourced from PubChem (CID 71855864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).