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

C15H13N3O4S2 — CID 22774356

IUPACmethyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C15H13N3O4S2/c1-9-6-7-10(15(19)22-2)8-12(9)18-24(20,21)13-5-3-4-11-14(13)17-23-16-11/h3-8,18H,1-2H3
InChIKeyPKVQEZSGSWURJH-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.59
Rot. Bonds4

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

methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate (PubChem CID 22774356) has the molecular formula C15H13N3O4S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate
PubChem CID22774356
Molecular FormulaC15H13N3O4S2
Molecular Weight363.42 g/mol
Exact Mass363.03
IUPAC Namemethyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C15H13N3O4S2/c1-9-6-7-10(15(19)22-2)8-12(9)18-24(20,21)13-5-3-4-11-14(13)17-23-16-11/h3-8,18H,1-2H3
InChIKeyPKVQEZSGSWURJH-UHFFFAOYSA-N
XLogP2.59
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.59
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 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
CID 67202118
N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22202569
methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate
CID 71612164
diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate
CID 22773021
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148
N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3621069
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate
CID 2648322
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 7938266
N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343951
methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate
CID 1006764
N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343954

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate?
The IUPAC name of methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate (CID 22774356) is methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate?
The canonical SMILES for methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate is COC(=O)c1ccc(C)c(NS(=O)(=O)c2cccc3nsnc23)c1.
What is the InChIKey of methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate?
The InChIKey is PKVQEZSGSWURJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S2/c1-9-6-7-10(15(19)22-2)8-12(9)18-24(20,21)13-5-3-4-11-14(13)17-23-16-11/h3-8,18H,1-2H3.
What are the key properties of methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate?
methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate has a molecular weight of 363.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate is sourced from PubChem (CID 22774356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).