N-phenyl-2,1,3-benzothiadiazole-5-sulfonamide

C12H9N3O2S2 — CID 838820

IUPACN-phenyl-2,1,3-benzothiadiazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccccc1)c1ccc2nsnc2c1
InChIInChI=1S/C12H9N3O2S2/c16-19(17,15-9-4-2-1-3-5-9)10-6-7-11-12(8-10)14-18-13-11/h1-8,15H
InChIKeyCYXJMMMOVFKOJC-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.49
Rot. Bonds3

About N-phenyl-2,1,3-benzothiadiazole-5-sulfonamide

N-phenyl-2,1,3-benzothiadiazole-5-sulfonamide (PubChem CID 838820) has the molecular formula C12H9N3O2S2 and a molecular weight of 291.36 g/mol. Its IUPAC name is N-phenyl-2,1,3-benzothiadiazole-5-sulfonamide.

Molecular Properties

Compound NameN-phenyl-2,1,3-benzothiadiazole-5-sulfonamide
PubChem CID838820
Molecular FormulaC12H9N3O2S2
Molecular Weight291.36 g/mol
Exact Mass291.01
IUPAC NameN-phenyl-2,1,3-benzothiadiazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccccc1)c1ccc2nsnc2c1
InChIInChI=1S/C12H9N3O2S2/c16-19(17,15-9-4-2-1-3-5-9)10-6-7-11-12(8-10)14-18-13-11/h1-8,15H
InChIKeyCYXJMMMOVFKOJC-UHFFFAOYSA-N
XLogP2.49
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-2,1,3-benzothiadiazole-5-sulfonamide?
The IUPAC name of N-phenyl-2,1,3-benzothiadiazole-5-sulfonamide (CID 838820) is N-phenyl-2,1,3-benzothiadiazole-5-sulfonamide.
What is the SMILES notation for N-phenyl-2,1,3-benzothiadiazole-5-sulfonamide?
The canonical SMILES for N-phenyl-2,1,3-benzothiadiazole-5-sulfonamide is O=S(=O)(Nc1ccccc1)c1ccc2nsnc2c1.
What is the InChIKey of N-phenyl-2,1,3-benzothiadiazole-5-sulfonamide?
The InChIKey is CYXJMMMOVFKOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S2/c16-19(17,15-9-4-2-1-3-5-9)10-6-7-11-12(8-10)14-18-13-11/h1-8,15H.
What are the key properties of N-phenyl-2,1,3-benzothiadiazole-5-sulfonamide?
N-phenyl-2,1,3-benzothiadiazole-5-sulfonamide has a molecular weight of 291.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2,1,3-benzothiadiazole-5-sulfonamide is sourced from PubChem (CID 838820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).