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

C12H10BrN3O2S3 — CID 177262131

IUPACN-(3-bromo-4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1sc(NS(=O)(=O)c2cccc3nsnc23)c(Br)c1C
InChIInChI=1S/C12H10BrN3O2S3/c1-6-7(2)19-12(10(6)13)16-21(17,18)9-5-3-4-8-11(9)15-20-14-8/h3-5,16H,1-2H3
InChIKeyZTXFJKCSCDNFKU-UHFFFAOYSA-N
MW404.34 g/mol
LogP3.93
Rot. Bonds3

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

N-(3-bromo-4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 177262131) has the molecular formula C12H10BrN3O2S3 and a molecular weight of 404.34 g/mol. Its IUPAC name is N-(3-bromo-4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID177262131
Molecular FormulaC12H10BrN3O2S3
Molecular Weight404.34 g/mol
Exact Mass402.91
IUPAC NameN-(3-bromo-4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1sc(NS(=O)(=O)c2cccc3nsnc23)c(Br)c1C
InChIInChI=1S/C12H10BrN3O2S3/c1-6-7(2)19-12(10(6)13)16-21(17,18)9-5-3-4-8-11(9)15-20-14-8/h3-5,16H,1-2H3
InChIKeyZTXFJKCSCDNFKU-UHFFFAOYSA-N
XLogP3.93
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(3-bromo-4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 177262131) is N-(3-bromo-4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(3-bromo-4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(3-bromo-4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide is Cc1sc(NS(=O)(=O)c2cccc3nsnc23)c(Br)c1C.
What is the InChIKey of N-(3-bromo-4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is ZTXFJKCSCDNFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2S3/c1-6-7(2)19-12(10(6)13)16-21(17,18)9-5-3-4-8-11(9)15-20-14-8/h3-5,16H,1-2H3.
What are the key properties of N-(3-bromo-4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(3-bromo-4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 404.34 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 177262131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).