4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

C19H22N2O3S2 — CID 22550677

IUPAC4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CC(C)Sc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc21
InChIInChI=1S/C19H22N2O3S2/c1-12-5-6-13(2)17(9-12)20-26(23,24)16-7-8-19-18(10-16)21(15(4)22)11-14(3)25-19/h5-10,14,20H,11H2,1-4H3
InChIKeyLKOZQMHJNHIUDQ-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.95
Rot. Bonds3

About 4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 22550677) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID22550677
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CC(C)Sc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc21
InChIInChI=1S/C19H22N2O3S2/c1-12-5-6-13(2)17(9-12)20-26(23,24)16-7-8-19-18(10-16)21(15(4)22)11-14(3)25-19/h5-10,14,20H,11H2,1-4H3
InChIKeyLKOZQMHJNHIUDQ-UHFFFAOYSA-N
XLogP3.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550690
4-acetyl-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283528
N-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283761
(2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864578
4-acetyl-N-cyclopropyl-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283671
4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550694
(2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864479
4-acetyl-N-(3,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
CID 83272205
(2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864616
4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283665
5-acetyl-N-(2-bromo-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083586
4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
CID 126458754

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 22550677) is 4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc21.
What is the InChIKey of 4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is LKOZQMHJNHIUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-12-5-6-13(2)17(9-12)20-26(23,24)16-7-8-19-18(10-16)21(15(4)22)11-14(3)25-19/h5-10,14,20H,11H2,1-4H3.
What are the key properties of 4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 390.53 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 22550677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).