N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide

C19H20N2O7S — CID 126458764

IUPACN-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
SMILESCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCC(=O)N3)c(OC)c1
InChIInChI=1S/C19H20N2O7S/c1-26-12-3-5-14(16(9-12)27-2)20-18(22)7-8-29(24,25)13-4-6-15-17(10-13)28-11-19(23)21-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyJIIGRQYUSZWZLS-UHFFFAOYSA-N
MW420.44 g/mol
LogP1.84
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide

N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide (PubChem CID 126458764) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
PubChem CID126458764
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC NameN-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
SMILESCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCC(=O)N3)c(OC)c1
InChIInChI=1S/C19H20N2O7S/c1-26-12-3-5-14(16(9-12)27-2)20-18(22)7-8-29(24,25)13-4-6-15-17(10-13)28-11-19(23)21-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyJIIGRQYUSZWZLS-UHFFFAOYSA-N
XLogP1.84
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458893
N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090173
N-(2,4-dimethoxyphenyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122134
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459378
N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
CID 92686821
N-(2,4-dimethoxyphenyl)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanamide
CID 20938087
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid
CID 146018163
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 126458836
N-(2-methylcyclohexyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126457750
N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126457865
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551344
N-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide (CID 126458764) is N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide is COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCC(=O)N3)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide?
The InChIKey is JIIGRQYUSZWZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-26-12-3-5-14(16(9-12)27-2)20-18(22)7-8-29(24,25)13-4-6-15-17(10-13)28-11-19(23)21-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide?
N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide has a molecular weight of 420.44 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 126458764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).