2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide

C30H28N4O6S3 — CID 57259842

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(=O)C(Oc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C30H28N4O6S3/c1-30(2,3)21-10-14-24(15-11-21)43(38,39)34-29(35)28(20-9-18-26-27(19-20)32-41-31-26)40-23-12-16-25(17-13-23)42(36,37)33-22-7-5-4-6-8-22/h4-19,28,33H,1-3H3,(H,34,35)
InChIKeyKMURVOQFPRLHHB-UHFFFAOYSA-N
MW636.78 g/mol
LogP5.41
Rot. Bonds9

About 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide

2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide (PubChem CID 57259842) has the molecular formula C30H28N4O6S3 and a molecular weight of 636.78 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide
PubChem CID57259842
Molecular FormulaC30H28N4O6S3
Molecular Weight636.78 g/mol
Exact Mass636.12
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(=O)C(Oc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C30H28N4O6S3/c1-30(2,3)21-10-14-24(15-11-21)43(38,39)34-29(35)28(20-9-18-26-27(19-20)32-41-31-26)40-23-12-16-25(17-13-23)42(36,37)33-22-7-5-4-6-8-22/h4-19,28,33H,1-3H3,(H,34,35)
InChIKeyKMURVOQFPRLHHB-UHFFFAOYSA-N
XLogP5.41
TPSA144.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.78
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2-methylphenyl)propanamide
CID 57021606
2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(3-phenoxyphenyl)propanamide
CID 67668772
4-[1-(2,1,3-benzothiadiazol-5-yl)-2-[(4-tert-butylphenyl)sulfonylamino]-2-oxoethoxy]-N,N-dimethyl-3-propylbenzamide
CID 57197020
3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide
CID 54319285
2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(2,6-difluorophenyl)propanamide
CID 57158901
2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(4-cyanophenyl)propanamide
CID 67669961
4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid
CID 54143541
(2R)-N-methyl-2-[4-(phenylsulfamoyl)phenoxy]propanamide
CID 92513136
2-(4-tert-butylphenoxy)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]propanamide
CID 21367163
4-tert-butyl-N-[3-[(4-phenoxyphenyl)sulfonylamino]phenyl]benzamide
CID 46764727
2-(4-tert-butylphenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanamide
CID 21367346
3-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 7720201

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide (CID 57259842) is 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide is CC(C)(C)c1ccc(S(=O)(=O)NC(=O)C(Oc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c2ccc3nsnc3c2)cc1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide?
The InChIKey is KMURVOQFPRLHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O6S3/c1-30(2,3)21-10-14-24(15-11-21)43(38,39)34-29(35)28(20-9-18-26-27(19-20)32-41-31-26)40-23-12-16-25(17-13-23)42(36,37)33-22-7-5-4-6-8-22/h4-19,28,33H,1-3H3,(H,34,35).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide?
2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide has a molecular weight of 636.78 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide is sourced from PubChem (CID 57259842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).