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

C20H22N2O6S — CID 22551409

IUPACN-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
SMILESCCN(C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)c1ccc(OC)cc1
InChIInChI=1S/C20H22N2O6S/c1-3-22(14-4-6-15(27-2)7-5-14)20(24)10-11-29(25,26)16-8-9-18-17(12-16)21-19(23)13-28-18/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,23)
InChIKeyUTTSLWONZTWARG-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.24
Rot. Bonds7

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

N-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide (PubChem CID 22551409) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
PubChem CID22551409
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
SMILESCCN(C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)c1ccc(OC)cc1
InChIInChI=1S/C20H22N2O6S/c1-3-22(14-4-6-15(27-2)7-5-14)20(24)10-11-29(25,26)16-8-9-18-17(12-16)21-19(23)13-28-18/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,23)
InChIKeyUTTSLWONZTWARG-UHFFFAOYSA-N
XLogP2.24
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide with MolForge

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Related Compounds

6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22551389
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 25219619
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551344
N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide
CID 22551367
methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 22551405
N-cyclohexyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551325
N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458764
6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551362
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid
CID 146018163
6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 82355391
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 22551363

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide?
The IUPAC name of N-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide (CID 22551409) is N-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide.
What is the SMILES notation for N-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide?
The canonical SMILES for N-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide is CCN(C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)c1ccc(OC)cc1.
What is the InChIKey of N-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide?
The InChIKey is UTTSLWONZTWARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-3-22(14-4-6-15(27-2)7-5-14)20(24)10-11-29(25,26)16-8-9-18-17(12-16)21-19(23)13-28-18/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,23).
What are the key properties of N-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide?
N-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide has a molecular weight of 418.47 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 22551409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).