N-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

C13H13N3O2S3 — CID 34159247

IUPACN-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESC[C@@H](Cc1cccs1)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H13N3O2S3/c1-9(8-10-4-3-7-19-10)16-21(17,18)12-6-2-5-11-13(12)15-20-14-11/h2-7,9,16H,8H2,1H3/t9-/m0/s1
InChIKeyHJWMDYBNGSBKRN-VIFPVBQESA-N
MW339.47 g/mol
LogP2.66
Rot. Bonds5

About N-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 34159247) has the molecular formula C13H13N3O2S3 and a molecular weight of 339.47 g/mol. Its IUPAC name is N-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID34159247
Molecular FormulaC13H13N3O2S3
Molecular Weight339.47 g/mol
Exact Mass339.02
IUPAC NameN-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESC[C@@H](Cc1cccs1)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C13H13N3O2S3/c1-9(8-10-4-3-7-19-10)16-21(17,18)12-6-2-5-11-13(12)15-20-14-11/h2-7,9,16H,8H2,1H3/t9-/m0/s1
InChIKeyHJWMDYBNGSBKRN-VIFPVBQESA-N
XLogP2.66
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 692311
N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 660674
N-isopropyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 758960
1-(2-Thienylsulfonyl)-1H-benzotriazole
CID 3812340
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-[3-(methylthio)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 3245691
N-(1,1-dioxothiolan-3-yl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 2810889
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-cyclopentyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 4440328

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 34159247) is N-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is C[C@@H](Cc1cccs1)NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is HJWMDYBNGSBKRN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13N3O2S3/c1-9(8-10-4-3-7-19-10)16-21(17,18)12-6-2-5-11-13(12)15-20-14-11/h2-7,9,16H,8H2,1H3/t9-/m0/s1.
What are the key properties of N-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 339.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-thiophen-2-ylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 34159247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).