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

C19H20N2O4S2 — CID 22550694

IUPAC4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)S3)c1
InChIInChI=1S/C19H20N2O4S2/c1-12-11-21(14(3)23)18-10-17(7-8-19(18)26-12)27(24,25)20-16-6-4-5-15(9-16)13(2)22/h4-10,12,20H,11H2,1-3H3
InChIKeyPVDNSRLOUQCPAV-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.54
Rot. Bonds4

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

4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 22550694) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID22550694
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)S3)c1
InChIInChI=1S/C19H20N2O4S2/c1-12-11-21(14(3)23)18-10-17(7-8-19(18)26-12)27(24,25)20-16-6-4-5-15(9-16)13(2)22/h4-10,12,20H,11H2,1-3H3
InChIKeyPVDNSRLOUQCPAV-UHFFFAOYSA-N
XLogP3.54
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283665
(2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864479
4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550690
4-acetyl-N-cyclopropyl-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283671
4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550677
4-acetyl-N-(3,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
CID 83272205
4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549916
4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549985
N-(3-acetylphenyl)-3,4-dichlorobenzenesulfonamide
CID 3702970
1-(2-methyl-6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 22550721
5-acetyl-N-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083558
(2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864616

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 22550694) is 4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is CC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC(C)S3)c1.
What is the InChIKey of 4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is PVDNSRLOUQCPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-12-11-21(14(3)23)18-10-17(7-8-19(18)26-12)27(24,25)20-16-6-4-5-15(9-16)13(2)22/h4-10,12,20H,11H2,1-3H3.
What are the key properties of 4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 404.51 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 22550694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).