2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenyl-N-(thiophen-2-ylmethyl)propanamide

C20H18N4O3S3 — CID 20856963

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(NCc1cccs1)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C20H18N4O3S3/c25-20(21-13-15-8-5-11-28-15)17(12-14-6-2-1-3-7-14)24-30(26,27)18-10-4-9-16-19(18)23-29-22-16/h1-11,17,24H,12-13H2,(H,21,25)
InChIKeyVKQAPKYXTKENPY-UHFFFAOYSA-N
MW458.59 g/mol
LogP2.96
Rot. Bonds8

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenyl-N-(thiophen-2-ylmethyl)propanamide

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenyl-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 20856963) has the molecular formula C20H18N4O3S3 and a molecular weight of 458.59 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenyl-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
PubChem CID20856963
Molecular FormulaC20H18N4O3S3
Molecular Weight458.59 g/mol
Exact Mass458.05
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(NCc1cccs1)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C20H18N4O3S3/c25-20(21-13-15-8-5-11-28-15)17(12-14-6-2-1-3-7-14)24-30(26,27)18-10-4-9-16-19(18)23-29-22-16/h1-11,17,24H,12-13H2,(H,21,25)
InChIKeyVKQAPKYXTKENPY-UHFFFAOYSA-N
XLogP2.96
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenyl-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenyl-N-(thiophen-2-ylmethyl)propanamide (CID 20856963) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenyl-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenyl-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenyl-N-(thiophen-2-ylmethyl)propanamide is O=C(NCc1cccs1)C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenyl-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is VKQAPKYXTKENPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S3/c25-20(21-13-15-8-5-11-28-15)17(12-14-6-2-1-3-7-14)24-30(26,27)18-10-4-9-16-19(18)23-29-22-16/h1-11,17,24H,12-13H2,(H,21,25).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenyl-N-(thiophen-2-ylmethyl)propanamide?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenyl-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 458.59 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenyl-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 20856963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).