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

C31H29N3O4S2 — CID 67668772

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(3-phenoxyphenyl)propanamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(=O)C(Cc2cccc(Oc3ccccc3)c2)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C31H29N3O4S2/c1-31(2,3)23-13-15-26(16-14-23)40(36,37)34-30(35)27(22-12-17-28-29(20-22)33-39-32-28)19-21-8-7-11-25(18-21)38-24-9-5-4-6-10-24/h4-18,20,27H,19H2,1-3H3,(H,34,35)
InChIKeyCISDFQBGGJDZAR-UHFFFAOYSA-N
MW571.72 g/mol
LogP6.61
Rot. Bonds8

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

2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(3-phenoxyphenyl)propanamide (PubChem CID 67668772) has the molecular formula C31H29N3O4S2 and a molecular weight of 571.72 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(3-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(3-phenoxyphenyl)propanamide
PubChem CID67668772
Molecular FormulaC31H29N3O4S2
Molecular Weight571.72 g/mol
Exact Mass571.16
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(3-phenoxyphenyl)propanamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(=O)C(Cc2cccc(Oc3ccccc3)c2)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C31H29N3O4S2/c1-31(2,3)23-13-15-26(16-14-23)40(36,37)34-30(35)27(22-12-17-28-29(20-22)33-39-32-28)19-21-8-7-11-25(18-21)38-24-9-5-4-6-10-24/h4-18,20,27H,19H2,1-3H3,(H,34,35)
InChIKeyCISDFQBGGJDZAR-UHFFFAOYSA-N
XLogP6.61
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 56.61
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-(3-phenoxyphenyl)propanamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(3-phenoxyphenyl)propanamide (CID 67668772) is 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(3-phenoxyphenyl)propanamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(3-phenoxyphenyl)propanamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(3-phenoxyphenyl)propanamide is CC(C)(C)c1ccc(S(=O)(=O)NC(=O)C(Cc2cccc(Oc3ccccc3)c2)c2ccc3nsnc3c2)cc1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(3-phenoxyphenyl)propanamide?
The InChIKey is CISDFQBGGJDZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S2/c1-31(2,3)23-13-15-26(16-14-23)40(36,37)34-30(35)27(22-12-17-28-29(20-22)33-39-32-28)19-21-8-7-11-25(18-21)38-24-9-5-4-6-10-24/h4-18,20,27H,19H2,1-3H3,(H,34,35).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(3-phenoxyphenyl)propanamide?
2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(3-phenoxyphenyl)propanamide has a molecular weight of 571.72 g/mol, XLogP of 6.61, 8 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-(3-phenoxyphenyl)propanamide is sourced from PubChem (CID 67668772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).