N-(2,5-dimethylphenyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide

C15H15N3O2S2 — CID 3242355

IUPACN-(2,5-dimethylphenyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc(C)c(N(C)S(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C15H15N3O2S2/c1-10-7-8-11(2)13(9-10)18(3)22(19,20)14-6-4-5-12-15(14)17-21-16-12/h4-9H,1-3H3
InChIKeyPLEKKJCSEZQOQM-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.13
Rot. Bonds3

About N-(2,5-dimethylphenyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide

N-(2,5-dimethylphenyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 3242355) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID3242355
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC NameN-(2,5-dimethylphenyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1ccc(C)c(N(C)S(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C15H15N3O2S2/c1-10-7-8-11(2)13(9-10)18(3)22(19,20)14-6-4-5-12-15(14)17-21-16-12/h4-9H,1-3H3
InChIKeyPLEKKJCSEZQOQM-UHFFFAOYSA-N
XLogP3.13
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide (CID 3242355) is N-(2,5-dimethylphenyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide is Cc1ccc(C)c(N(C)S(=O)(=O)c2cccc3nsnc23)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is PLEKKJCSEZQOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-10-7-8-11(2)13(9-10)18(3)22(19,20)14-6-4-5-12-15(14)17-21-16-12/h4-9H,1-3H3.
What are the key properties of N-(2,5-dimethylphenyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
N-(2,5-dimethylphenyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 333.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 3242355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).