2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid

C17H14N4O4S2 — CID 660261

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C17H14N4O4S2/c22-17(23)14(8-10-9-18-12-5-2-1-4-11(10)12)21-27(24,25)15-7-3-6-13-16(15)20-26-19-13/h1-7,9,14,18,21H,8H2,(H,22,23)
InChIKeyRCAUBCUODPQDRV-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.15
Rot. Bonds6

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 660261) has the molecular formula C17H14N4O4S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID660261
Molecular FormulaC17H14N4O4S2
Molecular Weight402.46 g/mol
Exact Mass402.05
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C17H14N4O4S2/c22-17(23)14(8-10-9-18-12-5-2-1-4-11(10)12)21-27(24,25)15-7-3-6-13-16(15)20-26-19-13/h1-7,9,14,18,21H,8H2,(H,22,23)
InChIKeyRCAUBCUODPQDRV-UHFFFAOYSA-N
XLogP2.15
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid (CID 660261) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is RCAUBCUODPQDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S2/c22-17(23)14(8-10-9-18-12-5-2-1-4-11(10)12)21-27(24,25)15-7-3-6-13-16(15)20-26-19-13/h1-7,9,14,18,21H,8H2,(H,22,23).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 402.46 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 660261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).