N-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide

C14H13N3O2S2 — CID 3626162

IUPACN-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCc1ccccc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C14H13N3O2S2/c1-2-10-6-3-4-7-11(10)17-21(18,19)13-9-5-8-12-14(13)16-20-15-12/h3-9,17H,2H2,1H3
InChIKeyWLEKRSMIDOFQPL-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.05
Rot. Bonds4

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

N-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 3626162) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID3626162
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC NameN-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCc1ccccc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C14H13N3O2S2/c1-2-10-6-3-4-7-11(10)17-21(18,19)13-9-5-8-12-14(13)16-20-15-12/h3-9,17H,2H2,1H3
InChIKeyWLEKRSMIDOFQPL-UHFFFAOYSA-N
XLogP3.05
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
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-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 3626162) is N-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is CCc1ccccc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is WLEKRSMIDOFQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-2-10-6-3-4-7-11(10)17-21(18,19)13-9-5-8-12-14(13)16-20-15-12/h3-9,17H,2H2,1H3.
What are the key properties of N-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 319.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 3626162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).