4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C18H21N3O4S — CID 110648531

IUPAC4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N(C)CCc3ccncc3)cc21
InChIInChI=1S/C18H21N3O4S/c1-14(22)21-11-12-25-18-4-3-16(13-17(18)21)26(23,24)20(2)10-7-15-5-8-19-9-6-15/h3-6,8-9,13H,7,10-12H2,1-2H3
InChIKeyGCUARLHYBASNEJ-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.69
Rot. Bonds5

About 4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 110648531) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID110648531
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N(C)CCc3ccncc3)cc21
InChIInChI=1S/C18H21N3O4S/c1-14(22)21-11-12-25-18-4-3-16(13-17(18)21)26(23,24)20(2)10-7-15-5-8-19-9-6-15/h3-6,8-9,13H,7,10-12H2,1-2H3
InChIKeyGCUARLHYBASNEJ-UHFFFAOYSA-N
XLogP1.69
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide 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-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 47084792
4-acetyl-2,3-dihydro-1,4-benzoxazine-6-sulfonyl chloride
CID 25219434
1-(6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110647609
4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 99730606
3,4-difluoro-N-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 110757618
N-methyl-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-sulfonamide
CID 110759653
1-[6-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20969859
4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519424
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 12510541
1-(6-hydroxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 10679323
N-[3-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]acetamide
CID 110650548
4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519367

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 110648531) is 4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is CC(=O)N1CCOc2ccc(S(=O)(=O)N(C)CCc3ccncc3)cc21.
What is the InChIKey of 4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is GCUARLHYBASNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-14(22)21-11-12-25-18-4-3-16(13-17(18)21)26(23,24)20(2)10-7-15-5-8-19-9-6-15/h3-6,8-9,13H,7,10-12H2,1-2H3.
What are the key properties of 4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 375.45 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 110648531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).