4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide

C18H20N4O5S2 — CID 135402623

IUPAC4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H20N4O5S2/c1-22(2)29(26,27)14-9-7-13(8-10-14)18(23)20-12-11-19-17-15-5-3-4-6-16(15)28(24,25)21-17/h3-10H,11-12H2,1-2H3,(H,19,21)(H,20,23)
InChIKeyBTRJGCCPRUGUAF-UHFFFAOYSA-N
MW436.52 g/mol
LogP0.41
Rot. Bonds6

About 4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide

4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide (PubChem CID 135402623) has the molecular formula C18H20N4O5S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide
PubChem CID135402623
Molecular FormulaC18H20N4O5S2
Molecular Weight436.52 g/mol
Exact Mass436.09
IUPAC Name4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H20N4O5S2/c1-22(2)29(26,27)14-9-7-13(8-10-14)18(23)20-12-11-19-17-15-5-3-4-6-16(15)28(24,25)21-17/h3-10H,11-12H2,1-2H3,(H,19,21)(H,20,23)
InChIKeyBTRJGCCPRUGUAF-UHFFFAOYSA-N
XLogP0.41
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide (CID 135402623) is 4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)NCC/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide?
The InChIKey is BTRJGCCPRUGUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S2/c1-22(2)29(26,27)14-9-7-13(8-10-14)18(23)20-12-11-19-17-15-5-3-4-6-16(15)28(24,25)21-17/h3-10H,11-12H2,1-2H3,(H,19,21)(H,20,23).
What are the key properties of 4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide?
4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide has a molecular weight of 436.52 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]benzamide is sourced from PubChem (CID 135402623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).