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

C13H10ClN3O2S2 — CID 3599499

IUPACN-(3-chloro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H10ClN3O2S2/c1-8-9(14)4-2-5-10(8)17-21(18,19)12-7-3-6-11-13(12)16-20-15-11/h2-7,17H,1H3
InChIKeyJTTGUNKKQBIOIB-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.45
Rot. Bonds3

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

N-(3-chloro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 3599499) has the molecular formula C13H10ClN3O2S2 and a molecular weight of 339.83 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID3599499
Molecular FormulaC13H10ClN3O2S2
Molecular Weight339.83 g/mol
Exact Mass338.99
IUPAC NameN-(3-chloro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H10ClN3O2S2/c1-8-9(14)4-2-5-10(8)17-21(18,19)12-7-3-6-11-13(12)16-20-15-11/h2-7,17H,1H3
InChIKeyJTTGUNKKQBIOIB-UHFFFAOYSA-N
XLogP3.45
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.45
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-(3-chloro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 3599499) is N-(3-chloro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is Cc1c(Cl)cccc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is JTTGUNKKQBIOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S2/c1-8-9(14)4-2-5-10(8)17-21(18,19)12-7-3-6-11-13(12)16-20-15-11/h2-7,17H,1H3.
What are the key properties of N-(3-chloro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(3-chloro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 339.83 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 3599499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).