N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide

C12H10BrN3O2S3 — CID 61395259

IUPACN-[(5-bromothiophen-3-yl)methyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCN(Cc1csc(Br)c1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C12H10BrN3O2S3/c1-16(6-8-5-11(13)19-7-8)21(17,18)10-4-2-3-9-12(10)15-20-14-9/h2-5,7H,6H2,1H3
InChIKeyVMIWVQWKCBOPGB-UHFFFAOYSA-N
MW404.34 g/mol
LogP3.34
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide

N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 61395259) has the molecular formula C12H10BrN3O2S3 and a molecular weight of 404.34 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID61395259
Molecular FormulaC12H10BrN3O2S3
Molecular Weight404.34 g/mol
Exact Mass402.91
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCN(Cc1csc(Br)c1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C12H10BrN3O2S3/c1-16(6-8-5-11(13)19-7-8)21(17,18)10-4-2-3-9-12(10)15-20-14-9/h2-5,7H,6H2,1H3
InChIKeyVMIWVQWKCBOPGB-UHFFFAOYSA-N
XLogP3.34
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide (CID 61395259) is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide is CN(Cc1csc(Br)c1)S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is VMIWVQWKCBOPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2S3/c1-16(6-8-5-11(13)19-7-8)21(17,18)10-4-2-3-9-12(10)15-20-14-9/h2-5,7H,6H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 404.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 61395259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).