3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-(dimethylsulfamoyl)benzoate

C19H21N3O6S2 — CID 135439149

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCCC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H21N3O6S2/c1-22(2)30(26,27)15-10-8-14(9-11-15)19(23)28-13-5-12-20-18-16-6-3-4-7-17(16)29(24,25)21-18/h3-4,6-11H,5,12-13H2,1-2H3,(H,20,21)
InChIKeyFOXBQJXKWAWBTE-UHFFFAOYSA-N
MW451.53 g/mol
LogP1.22
Rot. Bonds7

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-(dimethylsulfamoyl)benzoate

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 135439149) has the molecular formula C19H21N3O6S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-(dimethylsulfamoyl)benzoate
PubChem CID135439149
Molecular FormulaC19H21N3O6S2
Molecular Weight451.53 g/mol
Exact Mass451.09
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCCC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H21N3O6S2/c1-22(2)30(26,27)15-10-8-14(9-11-15)19(23)28-13-5-12-20-18-16-6-3-4-7-17(16)29(24,25)21-18/h3-4,6-11H,5,12-13H2,1-2H3,(H,20,21)
InChIKeyFOXBQJXKWAWBTE-UHFFFAOYSA-N
XLogP1.22
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]ethyl benzoate
CID 135402625
2-{2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]ethoxy}ethyl 2-bromobenzoate
CID 135412855
Phenacyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135463405
Methyl 4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]methyl]benzoate
CID 135555663
(1-Oxo-1-phenylpropan-2-yl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135794945
2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]ethyl 2-fluorobenzoate
CID 135462801
3-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]propyl 4-fluorobenzoate
CID 135471673
Methyl 4-[[[benzenesulfonamido(phenyl)methylidene]amino]methyl]benzoate
CID 3385987
3-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]propyl 2-fluorobenzoate
CID 135430120
3-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]propyl 2-methoxybenzoate
CID 135412857
2-{2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]ethoxy}ethyl benzoate
CID 135442757
2-[(1,1-Dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-(dimethylsulfamoyl)benzoate
CID 135450567

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-(dimethylsulfamoyl)benzoate (CID 135439149) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCCC/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is FOXBQJXKWAWBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S2/c1-22(2)30(26,27)15-10-8-14(9-11-15)19(23)28-13-5-12-20-18-16-6-3-4-7-17(16)29(24,25)21-18/h3-4,6-11H,5,12-13H2,1-2H3,(H,20,21).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-(dimethylsulfamoyl)benzoate?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 451.53 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 135439149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).