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

C21H26N4O5S2 — CID 135435620

IUPAC4-(diethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCCC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H26N4O5S2/c1-3-25(4-2)32(29,30)17-12-10-16(11-13-17)21(26)23-15-7-14-22-20-18-8-5-6-9-19(18)31(27,28)24-20/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyKHQQULAVVRIZOK-UHFFFAOYSA-N
MW478.60 g/mol
LogP1.58
Rot. Bonds9

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

4-(diethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide (PubChem CID 135435620) has the molecular formula C21H26N4O5S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide.

Molecular Properties

Compound Name4-(diethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide
PubChem CID135435620
Molecular FormulaC21H26N4O5S2
Molecular Weight478.60 g/mol
Exact Mass478.13
IUPAC Name4-(diethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCCC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H26N4O5S2/c1-3-25(4-2)32(29,30)17-12-10-16(11-13-17)21(26)23-15-7-14-22-20-18-8-5-6-9-19(18)31(27,28)24-20/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyKHQQULAVVRIZOK-UHFFFAOYSA-N
XLogP1.58
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 51.58
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'}

Analyze 4-(diethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide?
The IUPAC name of 4-(diethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide (CID 135435620) is 4-(diethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide.
What is the SMILES notation for 4-(diethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide?
The canonical SMILES for 4-(diethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCC/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-(diethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide?
The InChIKey is KHQQULAVVRIZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S2/c1-3-25(4-2)32(29,30)17-12-10-16(11-13-17)21(26)23-15-7-14-22-20-18-8-5-6-9-19(18)31(27,28)24-20/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of 4-(diethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide?
4-(diethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide has a molecular weight of 478.60 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide is sourced from PubChem (CID 135435620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).