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

C19H20N2O6S — CID 22551344

IUPACN-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
SMILESCCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C19H20N2O6S/c1-2-26-14-5-3-13(4-6-14)20-18(22)9-10-28(24,25)15-7-8-17-16(11-15)21-19(23)12-27-17/h3-8,11H,2,9-10,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyUFMHLGGBPTZEKK-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.22
Rot. Bonds7

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

N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide (PubChem CID 22551344) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
PubChem CID22551344
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC NameN-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
SMILESCCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C19H20N2O6S/c1-2-26-14-5-3-13(4-6-14)20-18(22)9-10-28(24,25)15-7-8-17-16(11-15)21-19(23)12-27-17/h3-8,11H,2,9-10,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyUFMHLGGBPTZEKK-UHFFFAOYSA-N
XLogP2.22
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 22551405
N-(4-ethoxyphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770336
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459378
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 25219619
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 126458836
N-cyclohexyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551325
N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551362
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide
CID 22551270
N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458764
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 22551363
N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126457865
N-(4-ethoxyphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770791

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide (CID 22551344) is N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide is CCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide?
The InChIKey is UFMHLGGBPTZEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-2-26-14-5-3-13(4-6-14)20-18(22)9-10-28(24,25)15-7-8-17-16(11-15)21-19(23)12-27-17/h3-8,11H,2,9-10,12H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide?
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide has a molecular weight of 404.44 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 22551344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).