1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-fluorophenyl)urea

C17H17ClFN3O4S — CID 108893949

IUPAC1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C17H17ClFN3O4S/c18-15-5-4-14(27(24,25)22-6-8-26-9-7-22)11-16(15)21-17(23)20-13-3-1-2-12(19)10-13/h1-5,10-11H,6-9H2,(H2,20,21,23)
InChIKeyKDQCIGLPSDIGAB-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.14
Rot. Bonds4

About 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-fluorophenyl)urea

1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-fluorophenyl)urea (PubChem CID 108893949) has the molecular formula C17H17ClFN3O4S and a molecular weight of 413.86 g/mol. Its IUPAC name is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-fluorophenyl)urea
PubChem CID108893949
Molecular FormulaC17H17ClFN3O4S
Molecular Weight413.86 g/mol
Exact Mass413.06
IUPAC Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C17H17ClFN3O4S/c18-15-5-4-14(27(24,25)22-6-8-26-9-7-22)11-16(15)21-17(23)20-13-3-1-2-12(19)10-13/h1-5,10-11H,6-9H2,(H2,20,21,23)
InChIKeyKDQCIGLPSDIGAB-UHFFFAOYSA-N
XLogP3.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-fluorophenyl)urea?
The IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-fluorophenyl)urea (CID 108893949) is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-fluorophenyl)urea?
The InChIKey is KDQCIGLPSDIGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O4S/c18-15-5-4-14(27(24,25)22-6-8-26-9-7-22)11-16(15)21-17(23)20-13-3-1-2-12(19)10-13/h1-5,10-11H,6-9H2,(H2,20,21,23).
What are the key properties of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-fluorophenyl)urea?
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-fluorophenyl)urea has a molecular weight of 413.86 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-fluorophenyl)urea is sourced from PubChem (CID 108893949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).