N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide

C14H13N3O3S2 — CID 22202569

IUPACN-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc3nsnc23)c(C)c1
InChIInChI=1S/C14H13N3O3S2/c1-9-8-10(20-2)6-7-11(9)17-22(18,19)13-5-3-4-12-14(13)16-21-15-12/h3-8,17H,1-2H3
InChIKeyRWZZSFJGRSELKM-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.81
Rot. Bonds4

About N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide

N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 22202569) has the molecular formula C14H13N3O3S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID22202569
Molecular FormulaC14H13N3O3S2
Molecular Weight335.41 g/mol
Exact Mass335.04
IUPAC NameN-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc3nsnc23)c(C)c1
InChIInChI=1S/C14H13N3O3S2/c1-9-8-10(20-2)6-7-11(9)17-22(18,19)13-5-3-4-12-14(13)16-21-15-12/h3-8,17H,1-2H3
InChIKeyRWZZSFJGRSELKM-UHFFFAOYSA-N
XLogP2.81
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-2-methylphenyl)-2-methylbenzenesulfonamide
CID 62997670
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate
CID 22774356
N-(4-methoxy-2-methylphenyl)-2-(methylamino)benzenesulfonamide
CID 62871193
N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22775212
N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343951
methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
CID 67202118
N-[2-(difluoromethoxy)-5-methylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 19684090
N-[2-(difluoromethoxy)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 8933439
N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22774605
N-(2-amino-5-chlorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343945
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 22202569) is N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is COc1ccc(NS(=O)(=O)c2cccc3nsnc23)c(C)c1.
What is the InChIKey of N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is RWZZSFJGRSELKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S2/c1-9-8-10(20-2)6-7-11(9)17-22(18,19)13-5-3-4-12-14(13)16-21-15-12/h3-8,17H,1-2H3.
What are the key properties of N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 335.41 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 22202569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).