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

C19H22N2O3S2 — CID 22550687

IUPAC4-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCCc3ccccc3)cc21
InChIInChI=1S/C19H22N2O3S2/c1-14-13-21(15(2)22)18-12-17(8-9-19(18)25-14)26(23,24)20-11-10-16-6-4-3-5-7-16/h3-9,12,14,20H,10-11,13H2,1-2H3
InChIKeyXZGOYAAFWXGOCI-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.05
Rot. Bonds5

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

4-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 22550687) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID22550687
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name4-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCCc3ccccc3)cc21
InChIInChI=1S/C19H22N2O3S2/c1-14-13-21(15(2)22)18-12-17(8-9-19(18)25-14)26(23,24)20-11-10-16-6-4-3-5-7-16/h3-9,12,14,20H,10-11,13H2,1-2H3
InChIKeyXZGOYAAFWXGOCI-UHFFFAOYSA-N
XLogP3.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Metopimazine
CID 26388
N-benzyl-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2802738
N-(2-Ethylphenyl)-2-[4-oxo-7-(pyrrolidine-1-sulfonyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-YL]acetamide
CID 16029493
2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4789030
2-(2,3-dihydro-4H-1,4-benzothiazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 2565036
6-(4-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 3374515
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidine-1-sulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]acetamide
CID 3491528
N-[3-(2-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 4101214
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-[6-(4-methylpiperidine-1-sulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]acetamide
CID 4151783
N-[3-(4-methylpiperidin-1-yl)propyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-2,3-dihydro-4H-1,4-benzothiazin-4-yl]acetamide
CID 4161892
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 4455218
2-phenylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4571967

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 4-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 22550687) is 4-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCCc3ccccc3)cc21.
What is the InChIKey of 4-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is XZGOYAAFWXGOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-14-13-21(15(2)22)18-12-17(8-9-19(18)25-14)26(23,24)20-11-10-16-6-4-3-5-7-16/h3-9,12,14,20H,10-11,13H2,1-2H3.
What are the key properties of 4-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
4-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 390.53 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 22550687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).