2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid

C14H11N3O4S2 — CID 585289

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
SMILESO=C(O)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIInChI=1S/C14H11N3O4S2/c18-14(19)12(9-5-2-1-3-6-9)17-23(20,21)11-8-4-7-10-13(11)16-22-15-10/h1-8,12,17H,(H,18,19)
InChIKeyDIKJBLCQBZUCRC-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.80
Rot. Bonds5

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid (PubChem CID 585289) has the molecular formula C14H11N3O4S2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
PubChem CID585289
Molecular FormulaC14H11N3O4S2
Molecular Weight349.39 g/mol
Exact Mass349.02
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
SMILESO=C(O)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIInChI=1S/C14H11N3O4S2/c18-14(19)12(9-5-2-1-3-6-9)17-23(20,21)11-8-4-7-10-13(11)16-22-15-10/h1-8,12,17H,(H,18,19)
InChIKeyDIKJBLCQBZUCRC-UHFFFAOYSA-N
XLogP1.80
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetamide
CID 22109591
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-cyclopentyl-2-phenylacetamide
CID 3245959
(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide
CID 92661951
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide
CID 6619568
N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 92661929
(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide
CID 93157893
N-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20857010
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid
CID 104934694
benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate
CID 2342094
2-[(2-bromophenyl)sulfonylamino]-2-phenylacetic acid
CID 43089617

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid (CID 585289) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid is O=C(O)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid?
The InChIKey is DIKJBLCQBZUCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S2/c18-14(19)12(9-5-2-1-3-6-9)17-23(20,21)11-8-4-7-10-13(11)16-22-15-10/h1-8,12,17H,(H,18,19).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid has a molecular weight of 349.39 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid is sourced from PubChem (CID 585289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).