4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide

C19H22N2O3S2 — CID 126458754

IUPAC4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
SMILESCC(=O)N1CC(C)Sc2cc(S(=O)(=O)NCc3ccc(C)cc3)ccc21
InChIInChI=1S/C19H22N2O3S2/c1-13-4-6-16(7-5-13)11-20-26(23,24)17-8-9-18-19(10-17)25-14(2)12-21(18)15(3)22/h4-10,14,20H,11-12H2,1-3H3
InChIKeyNZDPUQQDUYLBMJ-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.32
Rot. Bonds4

About 4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide

4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide (PubChem CID 126458754) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide.

Molecular Properties

Compound Name4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
PubChem CID126458754
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
SMILESCC(=O)N1CC(C)Sc2cc(S(=O)(=O)NCc3ccc(C)cc3)ccc21
InChIInChI=1S/C19H22N2O3S2/c1-13-4-6-16(7-5-13)11-20-26(23,24)17-8-9-18-19(10-17)25-14(2)12-21(18)15(3)22/h4-10,14,20H,11-12H2,1-3H3
InChIKeyNZDPUQQDUYLBMJ-UHFFFAOYSA-N
XLogP3.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
CID 126459722
4-acetyl-N-(3,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
CID 83272205
1-acetyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3236116
(2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864536
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-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550677
4-acetyl-N-cyclopropyl-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283671
2-methyl-N-[(4-methylphenyl)methyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 15993618
N-methyl-5-[(4-methylphenyl)methylsulfamoyl]-2,3-dihydroindole-1-carboxamide
CID 53059177
1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 126458753
N-[4-[(4-methylphenyl)methylsulfamoyl]phenyl]acetamide
CID 669174
3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 92687837

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide?
The IUPAC name of 4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide (CID 126458754) is 4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide.
What is the SMILES notation for 4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide?
The canonical SMILES for 4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide is CC(=O)N1CC(C)Sc2cc(S(=O)(=O)NCc3ccc(C)cc3)ccc21.
What is the InChIKey of 4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide?
The InChIKey is NZDPUQQDUYLBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-13-4-6-16(7-5-13)11-20-26(23,24)17-8-9-18-19(10-17)25-14(2)12-21(18)15(3)22/h4-10,14,20H,11-12H2,1-3H3.
What are the key properties of 4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide?
4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide has a molecular weight of 390.53 g/mol, XLogP of 3.32, 4 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-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide is sourced from PubChem (CID 126458754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).