N-(5-bromo-2-ethoxyphenyl)sulfonyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C19H19BrN2O6S — CID 55823323

IUPACN-(5-bromo-2-ethoxyphenyl)sulfonyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C19H19BrN2O6S/c1-2-27-16-8-7-13(20)11-17(16)29(25,26)21-18(23)9-10-22-14-5-3-4-6-15(14)28-12-19(22)24/h3-8,11H,2,9-10,12H2,1H3,(H,21,23)
InChIKeyKDSCILUMVOBDCC-UHFFFAOYSA-N
MW483.34 g/mol
LogP2.47
Rot. Bonds7

About N-(5-bromo-2-ethoxyphenyl)sulfonyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-(5-bromo-2-ethoxyphenyl)sulfonyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 55823323) has the molecular formula C19H19BrN2O6S and a molecular weight of 483.34 g/mol. Its IUPAC name is N-(5-bromo-2-ethoxyphenyl)sulfonyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-(5-bromo-2-ethoxyphenyl)sulfonyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID55823323
Molecular FormulaC19H19BrN2O6S
Molecular Weight483.34 g/mol
Exact Mass482.01
IUPAC NameN-(5-bromo-2-ethoxyphenyl)sulfonyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C19H19BrN2O6S/c1-2-27-16-8-7-13(20)11-17(16)29(25,26)21-18(23)9-10-22-14-5-3-4-6-15(14)28-12-19(22)24/h3-8,11H,2,9-10,12H2,1H3,(H,21,23)
InChIKeyKDSCILUMVOBDCC-UHFFFAOYSA-N
XLogP2.47
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethoxy-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 87027116
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46649908
N-(4-ethoxyphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191726
N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17462579
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9264232
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9478461
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55388318
methyl (2R)-3-hydroxy-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoate
CID 9278082
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate
CID 9228361
N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9159322

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-ethoxyphenyl)sulfonyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-(5-bromo-2-ethoxyphenyl)sulfonyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 55823323) is N-(5-bromo-2-ethoxyphenyl)sulfonyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-(5-bromo-2-ethoxyphenyl)sulfonyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-(5-bromo-2-ethoxyphenyl)sulfonyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is CCOc1ccc(Br)cc1S(=O)(=O)NC(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of N-(5-bromo-2-ethoxyphenyl)sulfonyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is KDSCILUMVOBDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O6S/c1-2-27-16-8-7-13(20)11-17(16)29(25,26)21-18(23)9-10-22-14-5-3-4-6-15(14)28-12-19(22)24/h3-8,11H,2,9-10,12H2,1H3,(H,21,23).
What are the key properties of N-(5-bromo-2-ethoxyphenyl)sulfonyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-(5-bromo-2-ethoxyphenyl)sulfonyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 483.34 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-ethoxyphenyl)sulfonyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 55823323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).