N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide

C23H19N3O5S2 — CID 35993606

IUPACN-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C23H19N3O5S2/c27-22(25-23-24-18-4-1-2-5-21(18)32-23)15-6-8-16(9-7-15)26-33(28,29)17-10-11-19-20(14-17)31-13-3-12-30-19/h1-2,4-11,14,26H,3,12-13H2,(H,24,25,27)
InChIKeyGDXXILOXQRHRTM-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.51
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide

N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide (PubChem CID 35993606) has the molecular formula C23H19N3O5S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
PubChem CID35993606
Molecular FormulaC23H19N3O5S2
Molecular Weight481.56 g/mol
Exact Mass481.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C23H19N3O5S2/c27-22(25-23-24-18-4-1-2-5-21(18)32-23)15-6-8-16(9-7-15)26-33(28,29)17-10-11-19-20(14-17)31-13-3-12-30-19/h1-2,4-11,14,26H,3,12-13H2,(H,24,25,27)
InChIKeyGDXXILOXQRHRTM-UHFFFAOYSA-N
XLogP4.51
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4913591
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
N-(1H-benzimidazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 27649737
(2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 41154892
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(phenylsulfamoyl)benzamide
CID 26712382
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-ethylphenyl)benzamide
CID 37335411
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
CID 24571318
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-quinolin-8-ylbenzamide
CID 41491213
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine
CID 28832815
N-(1,3-benzothiazol-2-yl)-4-(cyclopropylsulfamoyl)benzamide
CID 35998693
2-chloro-4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]benzamide
CID 55641489
5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]benzene-1,3-dicarboxamide
CID 2113497

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide (CID 35993606) is N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide is O=C(Nc1nc2ccccc2s1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide?
The InChIKey is GDXXILOXQRHRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S2/c27-22(25-23-24-18-4-1-2-5-21(18)32-23)15-6-8-16(9-7-15)26-33(28,29)17-10-11-19-20(14-17)31-13-3-12-30-19/h1-2,4-11,14,26H,3,12-13H2,(H,24,25,27).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide?
N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide has a molecular weight of 481.56 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide is sourced from PubChem (CID 35993606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).