N-propan-2-yl-2,1,3-benzothiadiazole-4-sulfonamide

C9H11N3O2S2 — CID 758960

IUPACN-propan-2-yl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C9H11N3O2S2/c1-6(2)12-16(13,14)8-5-3-4-7-9(8)11-15-10-7/h3-6,12H,1-2H3
InChIKeyRRLFOZBUOCDCFH-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.38
Rot. Bonds3

About N-propan-2-yl-2,1,3-benzothiadiazole-4-sulfonamide

N-propan-2-yl-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 758960) has the molecular formula C9H11N3O2S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is N-propan-2-yl-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-propan-2-yl-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID758960
Molecular FormulaC9H11N3O2S2
Molecular Weight257.34 g/mol
Exact Mass257.03
IUPAC NameN-propan-2-yl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C9H11N3O2S2/c1-6(2)12-16(13,14)8-5-3-4-7-9(8)11-15-10-7/h3-6,12H,1-2H3
InChIKeyRRLFOZBUOCDCFH-UHFFFAOYSA-N
XLogP1.38
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Piperazine-1-sulfonyl)-2,1,3-benzothiadiazole
CID 931485
4-(Piperidine-1-sulfonyl)-2,1,3-benzothiadiazole
CID 558425
N-(2-ethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3626162
N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3585479
N-(2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 756494
2,1,3-Benzothiadiazole, 4-chlorosulfonyl-
CID 2735459
2,1,3-Benzothiadiazole-4-sulfonamide
CID 1382090
N-cyclohexyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 692311
N-(4-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 716427
N-(4-chlorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 756492
4-(4-Methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 757158
N-(4-fluoro-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 6467686

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-propan-2-yl-2,1,3-benzothiadiazole-4-sulfonamide (CID 758960) is N-propan-2-yl-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-propan-2-yl-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-propan-2-yl-2,1,3-benzothiadiazole-4-sulfonamide is CC(C)NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-propan-2-yl-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is RRLFOZBUOCDCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S2/c1-6(2)12-16(13,14)8-5-3-4-7-9(8)11-15-10-7/h3-6,12H,1-2H3.
What are the key properties of N-propan-2-yl-2,1,3-benzothiadiazole-4-sulfonamide?
N-propan-2-yl-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 257.34 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 758960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).