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

C15H15N3O2S2 — CID 3236210

IUPACN-ethyl-N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCN(c1cccc(C)c1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C15H15N3O2S2/c1-3-18(12-7-4-6-11(2)10-12)22(19,20)14-9-5-8-13-15(14)17-21-16-13/h4-10H,3H2,1-2H3
InChIKeyXZTSFVJEARASSW-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.21
Rot. Bonds4

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

N-ethyl-N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 3236210) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-ethyl-N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-ethyl-N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID3236210
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC NameN-ethyl-N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCN(c1cccc(C)c1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C15H15N3O2S2/c1-3-18(12-7-4-6-11(2)10-12)22(19,20)14-9-5-8-13-15(14)17-21-16-13/h4-10H,3H2,1-2H3
InChIKeyXZTSFVJEARASSW-UHFFFAOYSA-N
XLogP3.21
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.21
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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Related Compounds

4-(Piperidine-1-sulfonyl)-2,1,3-benzothiadiazole
CID 558425
4-Methyl-7-(4-methyl-piperazine-1-sulfonyl)-benzo[1,2,5]thiadiazole
CID 801451
N-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3626162
N-(2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 756494
4-[(4-{[3-Methyl-4-(3-methylphenyl)piperazin-1-yl]carbonyl}piperidin-1-yl)sulfonyl]-2,1,3-benzothiadiazole
CID 3244109
4-[(4-Methylpiperazinyl)sulfonyl]benzo[c]1,2,5-thiadiazole
CID 757158
N-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 6467686
N,N-Dimethyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 541928
N,N-Diethyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 551831
N-(2,5-Dimethylphenyl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 577518
N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 758956
4-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]-2,1,3-benzothiadiazole
CID 2943305

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-ethyl-N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 3236210) is N-ethyl-N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-ethyl-N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-ethyl-N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is CCN(c1cccc(C)c1)S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-ethyl-N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is XZTSFVJEARASSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-3-18(12-7-4-6-11(2)10-12)22(19,20)14-9-5-8-13-15(14)17-21-16-13/h4-10H,3H2,1-2H3.
What are the key properties of N-ethyl-N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-ethyl-N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 333.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(3-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 3236210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).