(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate

C12H14N3O4S2- — CID 2342094

IUPAC(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)[O-]
InChIInChI=1S/C12H15N3O4S2/c1-12(2,3)10(11(16)17)15-21(18,19)8-6-4-5-7-9(8)14-20-13-7/h4-6,10,15H,1-3H3,(H,16,17)/p-1/t10-/m1/s1
InChIKeySQDJLLIDJLQWJF-SNVBAGLBSA-M
MW328.40 g/mol
LogP0.13
Rot. Bonds4

About (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate

(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate (PubChem CID 2342094) has the molecular formula C12H14N3O4S2- and a molecular weight of 328.40 g/mol. Its IUPAC name is (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate
PubChem CID2342094
Molecular FormulaC12H14N3O4S2-
Molecular Weight328.40 g/mol
Exact Mass328.04
IUPAC Name(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)[O-]
InChIInChI=1S/C12H15N3O4S2/c1-12(2,3)10(11(16)17)15-21(18,19)8-6-4-5-7-9(8)14-20-13-7/h4-6,10,15H,1-3H3,(H,16,17)/p-1/t10-/m1/s1
InChIKeySQDJLLIDJLQWJF-SNVBAGLBSA-M
XLogP0.13
TPSA112.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate
CID 6924494
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696
N-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,2-dimethylpropanamide
CID 47271325
(3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate
CID 7290065
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
CID 585289
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(3-methylbutyl)butanamide
CID 20862194
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetamide
CID 22109591
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid
CID 104934694
benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 20862186
N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22775212
(2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2421040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate?
The IUPAC name of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate (CID 2342094) is (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate.
What is the SMILES notation for (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate?
The canonical SMILES for (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate is CC(C)(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)[O-].
What is the InChIKey of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate?
The InChIKey is SQDJLLIDJLQWJF-SNVBAGLBSA-M. The full InChI is InChI=1S/C12H15N3O4S2/c1-12(2,3)10(11(16)17)15-21(18,19)8-6-4-5-7-9(8)14-20-13-7/h4-6,10,15H,1-3H3,(H,16,17)/p-1/t10-/m1/s1.
What are the key properties of (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate?
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate has a molecular weight of 328.40 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate is sourced from PubChem (CID 2342094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).