3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide

C19H20N2O5S — CID 22551363

IUPAC3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)NCCc1ccccc1
InChIInChI=1S/C19H20N2O5S/c22-18(20-10-8-14-4-2-1-3-5-14)9-11-27(24,25)15-6-7-17-16(12-15)21-19(23)13-26-17/h1-7,12H,8-11,13H2,(H,20,22)(H,21,23)
InChIKeyLQDILGIDGBEXBC-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.54
Rot. Bonds7

About 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide

3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide (PubChem CID 22551363) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
PubChem CID22551363
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)NCCc1ccccc1
InChIInChI=1S/C19H20N2O5S/c22-18(20-10-8-14-4-2-1-3-5-14)9-11-27(24,25)15-6-7-17-16(12-15)21-19(23)13-26-17/h1-7,12H,8-11,13H2,(H,20,22)(H,21,23)
InChIKeyLQDILGIDGBEXBC-UHFFFAOYSA-N
XLogP1.54
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551362
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-(2-phenylethyl)butanamide
CID 110344950
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 25219619
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
CID 22551267
N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide
CID 22551367
N-cyclohexyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551325
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22551370
3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
CID 126459779
3-(4-fluorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789938
3-(3-fluorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789939
methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 22551405
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551344

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide (CID 22551363) is 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide is O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)NCCc1ccccc1.
What is the InChIKey of 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide?
The InChIKey is LQDILGIDGBEXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c22-18(20-10-8-14-4-2-1-3-5-14)9-11-27(24,25)15-6-7-17-16(12-15)21-19(23)13-26-17/h1-7,12H,8-11,13H2,(H,20,22)(H,21,23).
What are the key properties of 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide?
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide has a molecular weight of 388.45 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 22551363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).