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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Related Compounds

3-[(Benzo[c]1,2,5-thiadiazol-4-ylsulfonyl)methylamino]thiolane-1,1-dione
CID 660450
N-(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 177262092
N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 2822878
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 7044443
N-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 34159247
(7S)-4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 129357502
N-[(3-methylthiophen-2-yl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 2811534
N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5060903
4-[(2-(2-Thienyl)pyrrolidinyl)sulfonyl]benzo[c]1,2,5-thiadiazole
CID 20895689
4-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2,1,3-benzothiadiazole
CID 22108217
N-(3-bromo-4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 177262131
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 7044444

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).