N-prop-2-enyl-2,1,3-benzothiadiazole-5-sulfonamide

C9H9N3O2S2 — CID 2256107

IUPACN-prop-2-enyl-2,1,3-benzothiadiazole-5-sulfonamide
SMILESC=CCNS(=O)(=O)c1ccc2nsnc2c1
InChIInChI=1S/C9H9N3O2S2/c1-2-5-10-16(13,14)7-3-4-8-9(6-7)12-15-11-8/h2-4,6,10H,1,5H2
InChIKeyYTASVYBHXVMLNH-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.16
Rot. Bonds4

About N-prop-2-enyl-2,1,3-benzothiadiazole-5-sulfonamide

N-prop-2-enyl-2,1,3-benzothiadiazole-5-sulfonamide (PubChem CID 2256107) has the molecular formula C9H9N3O2S2 and a molecular weight of 255.32 g/mol. Its IUPAC name is N-prop-2-enyl-2,1,3-benzothiadiazole-5-sulfonamide.

Molecular Properties

Compound NameN-prop-2-enyl-2,1,3-benzothiadiazole-5-sulfonamide
PubChem CID2256107
Molecular FormulaC9H9N3O2S2
Molecular Weight255.32 g/mol
Exact Mass255.01
IUPAC NameN-prop-2-enyl-2,1,3-benzothiadiazole-5-sulfonamide
SMILESC=CCNS(=O)(=O)c1ccc2nsnc2c1
InChIInChI=1S/C9H9N3O2S2/c1-2-5-10-16(13,14)7-3-4-8-9(6-7)12-15-11-8/h2-4,6,10H,1,5H2
InChIKeyYTASVYBHXVMLNH-UHFFFAOYSA-N
XLogP1.16
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-2,1,3-benzothiadiazole-5-sulfonamide?
The IUPAC name of N-prop-2-enyl-2,1,3-benzothiadiazole-5-sulfonamide (CID 2256107) is N-prop-2-enyl-2,1,3-benzothiadiazole-5-sulfonamide.
What is the SMILES notation for N-prop-2-enyl-2,1,3-benzothiadiazole-5-sulfonamide?
The canonical SMILES for N-prop-2-enyl-2,1,3-benzothiadiazole-5-sulfonamide is C=CCNS(=O)(=O)c1ccc2nsnc2c1.
What is the InChIKey of N-prop-2-enyl-2,1,3-benzothiadiazole-5-sulfonamide?
The InChIKey is YTASVYBHXVMLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S2/c1-2-5-10-16(13,14)7-3-4-8-9(6-7)12-15-11-8/h2-4,6,10H,1,5H2.
What are the key properties of N-prop-2-enyl-2,1,3-benzothiadiazole-5-sulfonamide?
N-prop-2-enyl-2,1,3-benzothiadiazole-5-sulfonamide has a molecular weight of 255.32 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-2,1,3-benzothiadiazole-5-sulfonamide is sourced from PubChem (CID 2256107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).