N-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide

C22H27N3O5S — CID 126459616

IUPACN-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide
SMILESCc1ccc(CCNC(=O)CN2C(=O)COc3cc(S(=O)(=O)NC(C)C)ccc32)cc1
InChIInChI=1S/C22H27N3O5S/c1-15(2)24-31(28,29)18-8-9-19-20(12-18)30-14-22(27)25(19)13-21(26)23-11-10-17-6-4-16(3)5-7-17/h4-9,12,15,24H,10-11,13-14H2,1-3H3,(H,23,26)
InChIKeyJPXZBPFMYFJBJN-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.77
Rot. Bonds8

About N-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide

N-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide (PubChem CID 126459616) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide
PubChem CID126459616
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide
SMILESCc1ccc(CCNC(=O)CN2C(=O)COc3cc(S(=O)(=O)NC(C)C)ccc32)cc1
InChIInChI=1S/C22H27N3O5S/c1-15(2)24-31(28,29)18-8-9-19-20(12-18)30-14-22(27)25(19)13-21(26)23-11-10-17-6-4-16(3)5-7-17/h4-9,12,15,24H,10-11,13-14H2,1-3H3,(H,23,26)
InChIKeyJPXZBPFMYFJBJN-UHFFFAOYSA-N
XLogP1.77
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 39466294
N-(3-methylphenyl)-2-[3-oxo-6-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide
CID 20914837
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 38952079
N-[2-(dimethylamino)ethyl]-2-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 143767409
N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 20903001
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide
CID 82338764
N-[(2R)-butan-2-yl]-2-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 7495255
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23410820
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 46857160
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119502516
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 20903061

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide (CID 126459616) is N-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide is Cc1ccc(CCNC(=O)CN2C(=O)COc3cc(S(=O)(=O)NC(C)C)ccc32)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is JPXZBPFMYFJBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-15(2)24-31(28,29)18-8-9-19-20(12-18)30-14-22(27)25(19)13-21(26)23-11-10-17-6-4-16(3)5-7-17/h4-9,12,15,24H,10-11,13-14H2,1-3H3,(H,23,26).
What are the key properties of N-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide?
N-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 445.54 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)ethyl]-2-[3-oxo-7-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 126459616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).