2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-benzyl-3-phenylpropanamide

C22H20N4O3S2 — CID 6622198

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-benzyl-3-phenylpropanamide
SMILESO=C(NCc1ccccc1)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C22H20N4O3S2/c27-22(23-15-17-10-5-2-6-11-17)19(14-16-8-3-1-4-9-16)26-31(28,29)20-13-7-12-18-21(20)25-30-24-18/h1-13,19,26H,14-15H2,(H,23,27)
InChIKeyNQVUMPXLNWFGQM-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.90
Rot. Bonds8

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-benzyl-3-phenylpropanamide

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-benzyl-3-phenylpropanamide (PubChem CID 6622198) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-benzyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-benzyl-3-phenylpropanamide
PubChem CID6622198
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-benzyl-3-phenylpropanamide
SMILESO=C(NCc1ccccc1)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C22H20N4O3S2/c27-22(23-15-17-10-5-2-6-11-17)19(14-16-8-3-1-4-9-16)26-31(28,29)20-13-7-12-18-21(20)25-30-24-18/h1-13,19,26H,14-15H2,(H,23,27)
InChIKeyNQVUMPXLNWFGQM-UHFFFAOYSA-N
XLogP2.90
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-benzyl-3-phenylpropanamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-benzyl-3-phenylpropanamide (CID 6622198) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-benzyl-3-phenylpropanamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-benzyl-3-phenylpropanamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-benzyl-3-phenylpropanamide is O=C(NCc1ccccc1)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-benzyl-3-phenylpropanamide?
The InChIKey is NQVUMPXLNWFGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c27-22(23-15-17-10-5-2-6-11-17)19(14-16-8-3-1-4-9-16)26-31(28,29)20-13-7-12-18-21(20)25-30-24-18/h1-13,19,26H,14-15H2,(H,23,27).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-benzyl-3-phenylpropanamide?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-benzyl-3-phenylpropanamide has a molecular weight of 452.56 g/mol, XLogP of 2.90, 8 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)-N-benzyl-3-phenylpropanamide is sourced from PubChem (CID 6622198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).