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

C26H24N4O3S2 — CID 67669961

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(4-cyanophenyl)propanamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(C#N)cc2)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C26H24N4O3S2/c1-26(2,3)20-9-11-21(12-10-20)35(32,33)30-25(31)22(14-17-4-6-18(16-27)7-5-17)19-8-13-23-24(15-19)29-34-28-23/h4-13,15,22H,14H2,1-3H3,(H,30,31)
InChIKeyKDVYXGRPUDKUGP-UHFFFAOYSA-N
MW504.64 g/mol
LogP4.69
Rot. Bonds6

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

2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(4-cyanophenyl)propanamide (PubChem CID 67669961) has the molecular formula C26H24N4O3S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(4-cyanophenyl)propanamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(4-cyanophenyl)propanamide
PubChem CID67669961
Molecular FormulaC26H24N4O3S2
Molecular Weight504.64 g/mol
Exact Mass504.13
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(4-cyanophenyl)propanamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(C#N)cc2)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C26H24N4O3S2/c1-26(2,3)20-9-11-21(12-10-20)35(32,33)30-25(31)22(14-17-4-6-18(16-27)7-5-17)19-8-13-23-24(15-19)29-34-28-23/h4-13,15,22H,14H2,1-3H3,(H,30,31)
InChIKeyKDVYXGRPUDKUGP-UHFFFAOYSA-N
XLogP4.69
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(4-cyanophenyl)propanamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(4-cyanophenyl)propanamide (CID 67669961) is 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(4-cyanophenyl)propanamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(4-cyanophenyl)propanamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(4-cyanophenyl)propanamide is CC(C)(C)c1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(C#N)cc2)c2ccc3nsnc3c2)cc1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(4-cyanophenyl)propanamide?
The InChIKey is KDVYXGRPUDKUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S2/c1-26(2,3)20-9-11-21(12-10-20)35(32,33)30-25(31)22(14-17-4-6-18(16-27)7-5-17)19-8-13-23-24(15-19)29-34-28-23/h4-13,15,22H,14H2,1-3H3,(H,30,31).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(4-cyanophenyl)propanamide?
2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(4-cyanophenyl)propanamide has a molecular weight of 504.64 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-cyanophenyl)propanamide is sourced from PubChem (CID 67669961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).