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

C17H18N2O3S2 — CID 22549985

IUPAC4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CCSc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc21
InChIInChI=1S/C17H18N2O3S2/c1-12-4-3-5-14(10-12)18-24(21,22)15-6-7-17-16(11-15)19(13(2)20)8-9-23-17/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyTURFJQWQAYKCKL-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.25
Rot. Bonds3

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

4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 22549985) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID22549985
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CCSc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc21
InChIInChI=1S/C17H18N2O3S2/c1-12-4-3-5-14(10-12)18-24(21,22)15-6-7-17-16(11-15)19(13(2)20)8-9-23-17/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyTURFJQWQAYKCKL-UHFFFAOYSA-N
XLogP3.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549917
5-acetyl-N-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083558
4-acetyl-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283528
4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549916
5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083611
5-acetyl-N-(2-bromo-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083586
ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate
CID 46283531
5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083587
4-acetyl-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283609
5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20947042
5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083701
4-acetyl-N-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549966

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 22549985) is 4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is CC(=O)N1CCSc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc21.
What is the InChIKey of 4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is TURFJQWQAYKCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-12-4-3-5-14(10-12)18-24(21,22)15-6-7-17-16(11-15)19(13(2)20)8-9-23-17/h3-7,10-11,18H,8-9H2,1-2H3.
What are the key properties of 4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 362.48 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 22549985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).