N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

C14H12N4O2S3 — CID 2822878

IUPACN-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESN#CCCN(Cc1cccs1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C14H12N4O2S3/c15-7-3-8-18(10-11-4-2-9-21-11)23(19,20)13-6-1-5-12-14(13)17-22-16-12/h1-2,4-6,9H,3,8,10H2
InChIKeyQEGWIIKVCDBQOW-UHFFFAOYSA-N
MW364.48 g/mol
LogP2.86
Rot. Bonds6

About N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 2822878) has the molecular formula C14H12N4O2S3 and a molecular weight of 364.48 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID2822878
Molecular FormulaC14H12N4O2S3
Molecular Weight364.48 g/mol
Exact Mass364.01
IUPAC NameN-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESN#CCCN(Cc1cccs1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C14H12N4O2S3/c15-7-3-8-18(10-11-4-2-9-21-11)23(19,20)13-6-1-5-12-14(13)17-22-16-12/h1-2,4-6,9H,3,8,10H2
InChIKeyQEGWIIKVCDBQOW-UHFFFAOYSA-N
XLogP2.86
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(Pyrrolidine-1-sulfonyl)-2,1,3-benzothiadiazole
CID 3245186
N-(2-cyanoethyl)-N-cyclohexyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 1937032
3-[(Benzo[c]1,2,5-thiadiazol-4-ylsulfonyl)methylamino]thiolane-1,1-dione
CID 660450
3-(2,1,3-Benzothiadiazole-4-sulfonamido)-N-[(thiophen-2-YL)methyl]propanamide
CID 3236377
N~2~-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N~2~-methyl-N~1~-(thien-2-ylmethyl)glycinamide
CID 3244033
N-(2-cyanoethyl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 1598105
N-(2-cyanoethyl)-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 1712673
N-(2-cyanoethyl)-N-isopropylbenzo[c][1,2,5]thiadiazole-4-sulfonamide
CID 1862059
3-(2,1,3-Benzothiadiazol-4-ylsulfonyl)-N~1~-(2-thienylmethyl)propanamide
CID 5083233
4-((3-(Ethylsulfonyl)azetidin-1-yl)sulfonyl)benzo[c][1,2,5]thiadiazole
CID 86265746
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 7044443
5-Chloro-4-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl}-2,1,3-benzothiadiazole
CID 25238476

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 2822878) is N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide is N#CCCN(Cc1cccs1)S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is QEGWIIKVCDBQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S3/c15-7-3-8-18(10-11-4-2-9-21-11)23(19,20)13-6-1-5-12-14(13)17-22-16-12/h1-2,4-6,9H,3,8,10H2.
What are the key properties of N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 364.48 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 2822878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).