N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

C9H11N3O3S2 — CID 79027696

IUPACN-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESC[C@H](CO)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C9H11N3O3S2/c1-6(5-13)12-17(14,15)8-4-2-3-7-9(8)11-16-10-7/h2-4,6,12-13H,5H2,1H3/t6-/m1/s1
InChIKeyYKTKSQAWZCXKJJ-ZCFIWIBFSA-N
MW273.34 g/mol
LogP0.35
Rot. Bonds4

About N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 79027696) has the molecular formula C9H11N3O3S2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID79027696
Molecular FormulaC9H11N3O3S2
Molecular Weight273.34 g/mol
Exact Mass273.02
IUPAC NameN-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESC[C@H](CO)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C9H11N3O3S2/c1-6(5-13)12-17(14,15)8-4-2-3-7-9(8)11-16-10-7/h2-4,6,12-13H,5H2,1H3/t6-/m1/s1
InChIKeyYKTKSQAWZCXKJJ-ZCFIWIBFSA-N
XLogP0.35
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-thiophen-2-ylpropan-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 71897176
(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate
CID 6924494
N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 65033045
benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
N-(2-aminopropyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 63732959
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate
CID 2342094
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(3-methylbutyl)butanamide
CID 20862194
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid
CID 104934694
(2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2421040
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
CID 585289
N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
N-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,2-dimethylpropanamide
CID 47271325

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 79027696) is N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is C[C@H](CO)NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is YKTKSQAWZCXKJJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H11N3O3S2/c1-6(5-13)12-17(14,15)8-4-2-3-7-9(8)11-16-10-7/h2-4,6,12-13H,5H2,1H3/t6-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 273.34 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 79027696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).