2-(2,1,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide

C25H25N3O3S2 — CID 56983612

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide
SMILESCc1ccccc1CC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C25H25N3O3S2/c1-16(2)18-8-11-21(12-9-18)33(30,31)28-25(29)22(14-19-7-5-4-6-17(19)3)20-10-13-23-24(15-20)27-32-26-23/h4-13,15-16,22H,14H2,1-3H3,(H,28,29)
InChIKeyZOYQKVQFRCHFFU-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.95
Rot. Bonds7

About 2-(2,1,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide

2-(2,1,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide (PubChem CID 56983612) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide
PubChem CID56983612
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide
SMILESCc1ccccc1CC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C25H25N3O3S2/c1-16(2)18-8-11-21(12-9-18)33(30,31)28-25(29)22(14-19-7-5-4-6-17(19)3)20-10-13-23-24(15-20)27-32-26-23/h4-13,15-16,22H,14H2,1-3H3,(H,28,29)
InChIKeyZOYQKVQFRCHFFU-UHFFFAOYSA-N
XLogP4.95
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide (CID 56983612) is 2-(2,1,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide is Cc1ccccc1CC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2nsnc2c1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide?
The InChIKey is ZOYQKVQFRCHFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-16(2)18-8-11-21(12-9-18)33(30,31)28-25(29)22(14-19-7-5-4-6-17(19)3)20-10-13-23-24(15-20)27-32-26-23/h4-13,15-16,22H,14H2,1-3H3,(H,28,29).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide?
2-(2,1,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide has a molecular weight of 479.63 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide is sourced from PubChem (CID 56983612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).