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

C17H17BrN2O3S2 — CID 22549917

IUPAC4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CCSc2ccc(S(=O)(=O)Nc3ccc(Br)c(C)c3)cc21
InChIInChI=1S/C17H17BrN2O3S2/c1-11-9-13(3-5-15(11)18)19-25(22,23)14-4-6-17-16(10-14)20(12(2)21)7-8-24-17/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeySMEFLPJGBXGYDR-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.02
Rot. Bonds3

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

4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 22549917) has the molecular formula C17H17BrN2O3S2 and a molecular weight of 441.37 g/mol. Its IUPAC name is 4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID22549917
Molecular FormulaC17H17BrN2O3S2
Molecular Weight441.37 g/mol
Exact Mass439.99
IUPAC Name4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CCSc2ccc(S(=O)(=O)Nc3ccc(Br)c(C)c3)cc21
InChIInChI=1S/C17H17BrN2O3S2/c1-11-9-13(3-5-15(11)18)19-25(22,23)14-4-6-17-16(10-14)20(12(2)21)7-8-24-17/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeySMEFLPJGBXGYDR-UHFFFAOYSA-N
XLogP4.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549985
4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549916
ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate
CID 46283531
4-acetyl-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283528
5-acetyl-N-(2-bromo-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083586
5-acetyl-N-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083558
5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083701
5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083611
4-acetyl-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283609
5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083587
5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20947042
5-acetyl-N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083631

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 22549917) is 4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is CC(=O)N1CCSc2ccc(S(=O)(=O)Nc3ccc(Br)c(C)c3)cc21.
What is the InChIKey of 4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is SMEFLPJGBXGYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3S2/c1-11-9-13(3-5-15(11)18)19-25(22,23)14-4-6-17-16(10-14)20(12(2)21)7-8-24-17/h3-6,9-10,19H,7-8H2,1-2H3.
What are the key properties of 4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 441.37 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 22549917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).