2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate

C21H14F2N3O4S2- — CID 2374729

IUPAC2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate
SMILESCOc1ccc2nc(N=C([O-])c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)sc2c1
InChIInChI=1S/C21H15F2N3O4S2/c1-30-12-6-9-18-19(10-12)31-21(24-18)25-20(27)14-4-2-3-5-17(14)26-32(28,29)13-7-8-15(22)16(23)11-13/h2-11,26H,1H3,(H,24,25,27)/p-1
InChIKeyDUTLMQBIXDNXGV-UHFFFAOYSA-M
MW474.49 g/mol
LogP3.82
Rot. Bonds6

About 2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate

2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate (PubChem CID 2374729) has the molecular formula C21H14F2N3O4S2- and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate
PubChem CID2374729
Molecular FormulaC21H14F2N3O4S2-
Molecular Weight474.49 g/mol
Exact Mass474.04
IUPAC Name2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate
SMILESCOc1ccc2nc(N=C([O-])c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)sc2c1
InChIInChI=1S/C21H15F2N3O4S2/c1-30-12-6-9-18-19(10-12)31-21(24-18)25-20(27)14-4-2-3-5-17(14)26-32(28,29)13-7-8-15(22)16(23)11-13/h2-11,26H,1H3,(H,24,25,27)/p-1
InChIKeyDUTLMQBIXDNXGV-UHFFFAOYSA-M
XLogP3.82
TPSA103.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate 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

2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 2374730
2-[(3,4-difluorophenyl)sulfonylamino]-N-(2,4-dimethoxyphenyl)benzenecarboximidate
CID 2374438
N-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)sulfonylamino]benzenecarboximidate
CID 2331914
2-[(3,4-difluorophenyl)sulfonylamino]-N-(2,4-dimethoxyphenyl)benzamide
CID 2374439
N-(4-aminophenyl)-2-[(3,4-difluorophenyl)sulfonylamino]-N-(4-methoxyphenyl)benzamide
CID 3564275
3,4-difluoro-N-(2-hydroxy-4-methoxyphenyl)benzenesulfonamide
CID 102695953
N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 670284
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2480768
4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide
CID 50835410
N-(2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 711138
2-[(3,4-difluorophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 8002055
(2-oxo-1,2-diphenylethyl) 2-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25039219

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate?
The IUPAC name of 2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate (CID 2374729) is 2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate.
What is the SMILES notation for 2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate?
The canonical SMILES for 2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate is COc1ccc2nc(N=C([O-])c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)sc2c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate?
The InChIKey is DUTLMQBIXDNXGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15F2N3O4S2/c1-30-12-6-9-18-19(10-12)31-21(24-18)25-20(27)14-4-2-3-5-17(14)26-32(28,29)13-7-8-15(22)16(23)11-13/h2-11,26H,1H3,(H,24,25,27)/p-1.
What are the key properties of 2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate?
2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate has a molecular weight of 474.49 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate is sourced from PubChem (CID 2374729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).