2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide

C26H27N3O3S2 — CID 57021606

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CC(C(=O)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C26H27N3O3S2/c1-17-7-5-6-8-18(17)15-22(19-9-14-23-24(16-19)28-33-27-23)25(30)29-34(31,32)21-12-10-20(11-13-21)26(2,3)4/h5-14,16,22H,15H2,1-4H3,(H,29,30)
InChIKeyOFDBUGVQKGNXOO-UHFFFAOYSA-N
MW493.65 g/mol
LogP5.13
Rot. Bonds6

About 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide

2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide (PubChem CID 57021606) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide
PubChem CID57021606
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CC(C(=O)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C26H27N3O3S2/c1-17-7-5-6-8-18(17)15-22(19-9-14-23-24(16-19)28-33-27-23)25(30)29-34(31,32)21-12-10-20(11-13-21)26(2,3)4/h5-14,16,22H,15H2,1-4H3,(H,29,30)
InChIKeyOFDBUGVQKGNXOO-UHFFFAOYSA-N
XLogP5.13
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.13
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)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide (CID 57021606) is 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide is Cc1ccccc1CC(C(=O)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc2nsnc2c1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide?
The InChIKey is OFDBUGVQKGNXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-17-7-5-6-8-18(17)15-22(19-9-14-23-24(16-19)28-33-27-23)25(30)29-34(31,32)21-12-10-20(11-13-21)26(2,3)4/h5-14,16,22H,15H2,1-4H3,(H,29,30).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide?
2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide has a molecular weight of 493.65 g/mol, XLogP of 5.13, 6 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)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 57021606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).