4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C19H22N2O6S — CID 126459589

IUPAC4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)OC(C)CN3C(C)=O)cc1OC
InChIInChI=1S/C19H22N2O6S/c1-12-11-21(13(2)22)16-7-6-15(10-18(16)27-12)28(23,24)20-14-5-8-17(25-3)19(9-14)26-4/h5-10,12,20H,11H2,1-4H3
InChIKeyHETOLCDZHHUFOH-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.64
Rot. Bonds5

About 4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 126459589) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID126459589
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)OC(C)CN3C(C)=O)cc1OC
InChIInChI=1S/C19H22N2O6S/c1-12-11-21(13(2)22)16-7-6-15(10-18(16)27-12)28(23,24)20-14-5-8-17(25-3)19(9-14)26-4/h5-10,12,20H,11H2,1-4H3
InChIKeyHETOLCDZHHUFOH-UHFFFAOYSA-N
XLogP2.64
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-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

(2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864479
4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 126459642
4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 20902839
N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944911
1-(cyclopropanecarbonyl)-N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-5-sulfonamide
CID 15990690
N-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 7498773
N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
CID 768991
4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 20902819
4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 46375037
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3,4-dimethoxybenzenesulfonamide
CID 27444717
N-(3,4-dimethoxyphenyl)-4-(2,5-dioxopyrrolidin-1-yl)-3-methylbenzenesulfonamide
CID 43853558
5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 50766555

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 126459589) is 4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3c(c2)OC(C)CN3C(C)=O)cc1OC.
What is the InChIKey of 4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is HETOLCDZHHUFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-12-11-21(13(2)22)16-7-6-15(10-18(16)27-12)28(23,24)20-14-5-8-17(25-3)19(9-14)26-4/h5-10,12,20H,11H2,1-4H3.
What are the key properties of 4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 406.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 126459589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).