1-(2-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea

C21H25FN4O4S — CID 4876694

IUPAC1-(2-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea
SMILESO=C(Nc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C21H25FN4O4S/c22-17-5-1-2-6-18(17)23-21(27)24-19-15-16(7-8-20(19)25-9-3-4-10-25)31(28,29)26-11-13-30-14-12-26/h1-2,5-8,15H,3-4,9-14H2,(H2,23,24,27)
InChIKeyDOIVSZNTJVFXKV-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.09
Rot. Bonds5

About 1-(2-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea

1-(2-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea (PubChem CID 4876694) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea
PubChem CID4876694
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC Name1-(2-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea
SMILESO=C(Nc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C21H25FN4O4S/c22-17-5-1-2-6-18(17)23-21(27)24-19-15-16(7-8-20(19)25-9-3-4-10-25)31(28,29)26-11-13-30-14-12-26/h1-2,5-8,15H,3-4,9-14H2,(H2,23,24,27)
InChIKeyDOIVSZNTJVFXKV-UHFFFAOYSA-N
XLogP3.09
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-(2-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea (CID 4876694) is 1-(2-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea is O=C(Nc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1.
What is the InChIKey of 1-(2-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea?
The InChIKey is DOIVSZNTJVFXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c22-17-5-1-2-6-18(17)23-21(27)24-19-15-16(7-8-20(19)25-9-3-4-10-25)31(28,29)26-11-13-30-14-12-26/h1-2,5-8,15H,3-4,9-14H2,(H2,23,24,27).
What are the key properties of 1-(2-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea?
1-(2-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea has a molecular weight of 448.52 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 4876694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).