N-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide

C12H11N3O2S3 — CID 177262092

IUPACN-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccc3nsnc23)sc1C
InChIInChI=1S/C12H11N3O2S3/c1-7-6-11(18-8(7)2)15-20(16,17)10-5-3-4-9-12(10)14-19-13-9/h3-6,15H,1-2H3
InChIKeyRPZSDWXZEDUKIF-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.17
Rot. Bonds3

About N-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide

N-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 177262092) has the molecular formula C12H11N3O2S3 and a molecular weight of 325.44 g/mol. Its IUPAC name is N-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID177262092
Molecular FormulaC12H11N3O2S3
Molecular Weight325.44 g/mol
Exact Mass325.00
IUPAC NameN-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccc3nsnc23)sc1C
InChIInChI=1S/C12H11N3O2S3/c1-7-6-11(18-8(7)2)15-20(16,17)10-5-3-4-9-12(10)14-19-13-9/h3-6,15H,1-2H3
InChIKeyRPZSDWXZEDUKIF-UHFFFAOYSA-N
XLogP3.17
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 177262092) is N-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide is Cc1cc(NS(=O)(=O)c2cccc3nsnc23)sc1C.
What is the InChIKey of N-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is RPZSDWXZEDUKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S3/c1-7-6-11(18-8(7)2)15-20(16,17)10-5-3-4-9-12(10)14-19-13-9/h3-6,15H,1-2H3.
What are the key properties of N-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 325.44 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 177262092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).