benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate

C16H15N3O4S2 — CID 2399113

IUPACbenzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
SMILESC[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1ccccc1
InChIInChI=1S/C16H15N3O4S2/c1-11(16(20)23-10-12-6-3-2-4-7-12)19-25(21,22)14-9-5-8-13-15(14)18-24-17-13/h2-9,11,19H,10H2,1H3/t11-/m1/s1
InChIKeyXMJRSMPSRJVCHF-LLVKDONJSA-N
MW377.45 g/mol
LogP2.10
Rot. Bonds6

About benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate

benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate (PubChem CID 2399113) has the molecular formula C16H15N3O4S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
PubChem CID2399113
Molecular FormulaC16H15N3O4S2
Molecular Weight377.45 g/mol
Exact Mass377.05
IUPAC Namebenzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
SMILESC[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1ccccc1
InChIInChI=1S/C16H15N3O4S2/c1-11(16(20)23-10-12-6-3-2-4-7-12)19-25(21,22)14-9-5-8-13-15(14)18-24-17-13/h2-9,11,19H,10H2,1H3/t11-/m1/s1
InChIKeyXMJRSMPSRJVCHF-LLVKDONJSA-N
XLogP2.10
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 25039475
(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2090290
(4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate
CID 25046089
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696
[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2110393
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 4269336
(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate
CID 6924494
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetamide
CID 22109591
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
CID 585289
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2433379
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-ethylphenyl)-3-phenylpropanamide
CID 20856845
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid
CID 104934694

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The IUPAC name of benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate (CID 2399113) is benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate.
What is the SMILES notation for benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The canonical SMILES for benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate is C[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The InChIKey is XMJRSMPSRJVCHF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15N3O4S2/c1-11(16(20)23-10-12-6-3-2-4-7-12)19-25(21,22)14-9-5-8-13-15(14)18-24-17-13/h2-9,11,19H,10H2,1H3/t11-/m1/s1.
What are the key properties of benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate has a molecular weight of 377.45 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate is sourced from PubChem (CID 2399113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).