2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide

C21H25N3O5S — CID 93060859

IUPAC2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C)O3)c1
InChIInChI=1S/C21H25N3O5S/c1-5-15-7-6-8-16(10-15)22-20(25)12-24(4)30(27,28)19-11-18-17(9-13(19)2)23-21(26)14(3)29-18/h6-11,14H,5,12H2,1-4H3,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyKPUABQXRCGWAQI-AWEZNQCLSA-N
MW431.51 g/mol
LogP2.54
Rot. Bonds6

About 2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide

2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide (PubChem CID 93060859) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide
PubChem CID93060859
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C)O3)c1
InChIInChI=1S/C21H25N3O5S/c1-5-15-7-6-8-16(10-15)22-20(25)12-24(4)30(27,28)19-11-18-17(9-13(19)2)23-21(26)14(3)29-18/h6-11,14H,5,12H2,1-4H3,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyKPUABQXRCGWAQI-AWEZNQCLSA-N
XLogP2.54
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dimethoxyphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060700
N-(3,5-dimethoxyphenyl)-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060777
N-(2-bromo-4-methylphenyl)-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060823
N-(3,4-dimethylphenyl)-2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]acetamide
CID 50808391
N-cycloheptyl-2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 93060765
2-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 50808436
2-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)acetamide
CID 50808403
(2R)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 93060899
(2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 93060900
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 98747639
N-cyclohexyl-2-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-methylacetamide
CID 50808433
2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide
CID 93060917

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide?
The IUPAC name of 2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide (CID 93060859) is 2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide?
The canonical SMILES for 2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide is CCc1cccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C)O3)c1.
What is the InChIKey of 2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide?
The InChIKey is KPUABQXRCGWAQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-5-15-7-6-8-16(10-15)22-20(25)12-24(4)30(27,28)19-11-18-17(9-13(19)2)23-21(26)14(3)29-18/h6-11,14H,5,12H2,1-4H3,(H,22,25)(H,23,26)/t14-/m0/s1.
What are the key properties of 2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide?
2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide has a molecular weight of 431.51 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-(3-ethylphenyl)acetamide is sourced from PubChem (CID 93060859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).