3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide

C23H27N3O6S — CID 55621180

IUPAC3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
SMILESCC(NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H27N3O6S/c1-16(18-5-8-21-20(14-18)25-23(28)15-32-21)24-22(27)9-4-17-2-6-19(7-3-17)33(29,30)26-10-12-31-13-11-26/h2-3,5-8,14,16H,4,9-13,15H2,1H3,(H,24,27)(H,25,28)
InChIKeyQBEFOMPZOKTRGL-UHFFFAOYSA-N
MW473.55 g/mol
LogP1.85
Rot. Bonds7

About 3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide

3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide (PubChem CID 55621180) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
PubChem CID55621180
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
SMILESCC(NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H27N3O6S/c1-16(18-5-8-21-20(14-18)25-23(28)15-32-21)24-22(27)9-4-17-2-6-19(7-3-17)33(29,30)26-10-12-31-13-11-26/h2-3,5-8,14,16H,4,9-13,15H2,1H3,(H,24,27)(H,25,28)
InChIKeyQBEFOMPZOKTRGL-UHFFFAOYSA-N
XLogP1.85
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide?
The IUPAC name of 3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide (CID 55621180) is 3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide.
What is the SMILES notation for 3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide?
The canonical SMILES for 3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide is CC(NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide?
The InChIKey is QBEFOMPZOKTRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-16(18-5-8-21-20(14-18)25-23(28)15-32-21)24-22(27)9-4-17-2-6-19(7-3-17)33(29,30)26-10-12-31-13-11-26/h2-3,5-8,14,16H,4,9-13,15H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide?
3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide has a molecular weight of 473.55 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-ylsulfonylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide is sourced from PubChem (CID 55621180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).