2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide

C21H25N3O6S — CID 50808403

IUPAC2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide
SMILESCCC1Oc2cc(S(=O)(=O)N(C)CC(=O)Nc3ccc(OC)cc3)c(C)cc2NC1=O
InChIInChI=1S/C21H25N3O6S/c1-5-17-21(26)23-16-10-13(2)19(11-18(16)30-17)31(27,28)24(3)12-20(25)22-14-6-8-15(29-4)9-7-14/h6-11,17H,5,12H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyRQQIGXBOUPRGHD-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.37
Rot. Bonds7

About 2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide

2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide (PubChem CID 50808403) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide
PubChem CID50808403
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide
SMILESCCC1Oc2cc(S(=O)(=O)N(C)CC(=O)Nc3ccc(OC)cc3)c(C)cc2NC1=O
InChIInChI=1S/C21H25N3O6S/c1-5-17-21(26)23-16-10-13(2)19(11-18(16)30-17)31(27,28)24(3)12-20(25)22-14-6-8-15(29-4)9-7-14/h6-11,17H,5,12H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyRQQIGXBOUPRGHD-UHFFFAOYSA-N
XLogP2.37
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]acetamide
CID 50808391
N-(3,5-dimethoxyphenyl)-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060777
N-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060700
2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide
CID 93060859
(2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 94083956
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9426452
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 1316906
ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45371787
2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 100781042
(3R)-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 99734562
6-chloro-2-ethyl-7-(4-methoxyanilino)sulfanyl-4H-1,4-benzoxazin-3-one
CID 156743542
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide
CID 2709966

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide (CID 50808403) is 2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide is CCC1Oc2cc(S(=O)(=O)N(C)CC(=O)Nc3ccc(OC)cc3)c(C)cc2NC1=O.
What is the InChIKey of 2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide?
The InChIKey is RQQIGXBOUPRGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-5-17-21(26)23-16-10-13(2)19(11-18(16)30-17)31(27,28)24(3)12-20(25)22-14-6-8-15(29-4)9-7-14/h6-11,17H,5,12H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of 2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide?
2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide has a molecular weight of 447.51 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 50808403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).