3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide

C19H14N2O3S2 — CID 8603572

IUPAC3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)Nc2nc3c(ccc4ccccc43)s2)c1
InChIInChI=1S/C19H14N2O3S2/c1-12(22)14-6-4-7-15(11-14)26(23,24)21-19-20-18-16-8-3-2-5-13(16)9-10-17(18)25-19/h2-11H,1H3,(H,20,21)
InChIKeyPTXBNTQXXVJPHM-UHFFFAOYSA-N
MW382.47 g/mol
LogP4.45
Rot. Bonds4

About 3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide

3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide (PubChem CID 8603572) has the molecular formula C19H14N2O3S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide
PubChem CID8603572
Molecular FormulaC19H14N2O3S2
Molecular Weight382.47 g/mol
Exact Mass382.04
IUPAC Name3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)Nc2nc3c(ccc4ccccc43)s2)c1
InChIInChI=1S/C19H14N2O3S2/c1-12(22)14-6-4-7-15(11-14)26(23,24)21-19-20-18-16-8-3-2-5-13(16)9-10-17(18)25-19/h2-11H,1H3,(H,20,21)
InChIKeyPTXBNTQXXVJPHM-UHFFFAOYSA-N
XLogP4.45
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzo[e][1,3]benzothiazol-2-yl-3,4-difluorobenzenesulfonamide
CID 8603569
3-acetyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 60675322
1-acetyl-N-benzo[e][1,3]benzothiazol-2-yl-2,3-dihydroindole-5-sulfonamide
CID 24509991
3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate
CID 9237115
N-benzo[e][1,3]benzothiazol-2-ylbenzamide
CID 2120985
3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide
CID 7202553
N-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide
CID 8781134
N-benzo[e][1,3]benzothiazol-2-yl-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121041301
N-benzo[e][1,3]benzothiazol-2-yl-3-ethylsulfanylbenzamide
CID 41028546
N-[4-[2-[(3-acetylphenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide
CID 8504634
N-benzo[e][1,3]benzothiazol-2-yl-2,2-dimethylpropanamide
CID 2340220
N-benzo[e][1,3]benzothiazol-2-yl-3,5-dimethoxybenzamide
CID 5244881

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide?
The IUPAC name of 3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide (CID 8603572) is 3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide?
The canonical SMILES for 3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)Nc2nc3c(ccc4ccccc43)s2)c1.
What is the InChIKey of 3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide?
The InChIKey is PTXBNTQXXVJPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S2/c1-12(22)14-6-4-7-15(11-14)26(23,24)21-19-20-18-16-8-3-2-5-13(16)9-10-17(18)25-19/h2-11H,1H3,(H,20,21).
What are the key properties of 3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide?
3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide has a molecular weight of 382.47 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide is sourced from PubChem (CID 8603572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).