2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

C20H22N2O6S — CID 39068310

IUPAC2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
SMILESCCS(=O)(=O)c1ccc2c(c1)OC(=O)CN2CC(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C20H22N2O6S/c1-2-29(26,27)16-7-8-17-18(11-16)28-20(25)13-22(17)12-19(24)21-10-9-14-3-5-15(23)6-4-14/h3-8,11,23H,2,9-10,12-13H2,1H3,(H,21,24)
InChIKeyAWAZVCNCBWVHFK-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.27
Rot. Bonds7

About 2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide (PubChem CID 39068310) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
PubChem CID39068310
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
SMILESCCS(=O)(=O)c1ccc2c(c1)OC(=O)CN2CC(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C20H22N2O6S/c1-2-29(26,27)16-7-8-17-18(11-16)28-20(25)13-22(17)12-19(24)21-10-9-14-3-5-15(23)6-4-14/h3-8,11,23H,2,9-10,12-13H2,1H3,(H,21,24)
InChIKeyAWAZVCNCBWVHFK-UHFFFAOYSA-N
XLogP1.27
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

7-ethylsulfonyl-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one
CID 39069574
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060509
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39061119
3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
CID 39067795
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 39067413
N-(3-hydroxypropyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39061019
2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 39067993
N-benzyl-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837645
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide
CID 39067301
N-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide
CID 126459616
N-[2-(4-ethylsulfonylphenyl)ethyl]-2-(3-methylphenyl)acetamide
CID 110790716
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)acetamide
CID 39067403

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide (CID 39068310) is 2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide is CCS(=O)(=O)c1ccc2c(c1)OC(=O)CN2CC(=O)NCCc1ccc(O)cc1.
What is the InChIKey of 2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide?
The InChIKey is AWAZVCNCBWVHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-2-29(26,27)16-7-8-17-18(11-16)28-20(25)13-22(17)12-19(24)21-10-9-14-3-5-15(23)6-4-14/h3-8,11,23H,2,9-10,12-13H2,1H3,(H,21,24).
What are the key properties of 2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide?
2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide has a molecular weight of 418.47 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide is sourced from PubChem (CID 39068310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).