methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate

C14H10FN3O4S2 — CID 67202118

IUPACmethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C14H10FN3O4S2/c1-22-14(19)9-6-5-8(15)7-11(9)18-24(20,21)12-4-2-3-10-13(12)17-23-16-10/h2-7,18H,1H3
InChIKeyWBPZSOUQBDBAEN-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.42
Rot. Bonds4

About methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate

methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate (PubChem CID 67202118) has the molecular formula C14H10FN3O4S2 and a molecular weight of 367.38 g/mol. Its IUPAC name is methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
PubChem CID67202118
Molecular FormulaC14H10FN3O4S2
Molecular Weight367.38 g/mol
Exact Mass367.01
IUPAC Namemethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C14H10FN3O4S2/c1-22-14(19)9-6-5-8(15)7-11(9)18-24(20,21)12-4-2-3-10-13(12)17-23-16-10/h2-7,18H,1H3
InChIKeyWBPZSOUQBDBAEN-UHFFFAOYSA-N
XLogP2.42
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate
CID 71612164
methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate
CID 22774356
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide
CID 11167847
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide
CID 141141164
N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22774605
N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22202569
N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22775212
methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate
CID 67200346
N-[2-(difluoromethoxy)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 8933439
N-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 58906255
N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11353036

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate?
The IUPAC name of methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate (CID 67202118) is methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate.
What is the SMILES notation for methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate?
The canonical SMILES for methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate is COC(=O)c1ccc(F)cc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate?
The InChIKey is WBPZSOUQBDBAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O4S2/c1-22-14(19)9-6-5-8(15)7-11(9)18-24(20,21)12-4-2-3-10-13(12)17-23-16-10/h2-7,18H,1H3.
What are the key properties of methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate?
methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate has a molecular weight of 367.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate is sourced from PubChem (CID 67202118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).