N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide

C15H15N3O2S2 — CID 22773871

IUPACN-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C15H15N3O2S2/c1-10(2)11-6-8-12(9-7-11)18-22(19,20)14-5-3-4-13-15(14)17-21-16-13/h3-10,18H,1-2H3
InChIKeyCESXIWGVQPKXDS-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.62
Rot. Bonds4

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

N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 22773871) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID22773871
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC NameN-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C15H15N3O2S2/c1-10(2)11-6-8-12(9-7-11)18-22(19,20)14-5-3-4-13-15(14)17-21-16-13/h3-10,18H,1-2H3
InChIKeyCESXIWGVQPKXDS-UHFFFAOYSA-N
XLogP3.62
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.62
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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Related Compounds

N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3621069
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343951
N-(2-aminopropyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 63732959
N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22775212
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea
CID 46534987
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696
N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22774605
N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22205131
methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate
CID 71612164
N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343954
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 64558490

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 22773871) is N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is CC(C)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1.
What is the InChIKey of N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is CESXIWGVQPKXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-10(2)11-6-8-12(9-7-11)18-22(19,20)14-5-3-4-13-15(14)17-21-16-13/h3-10,18H,1-2H3.
What are the key properties of N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 333.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 22773871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).