3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide

C27H22N4O5S3 — CID 54319285

IUPAC3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide
SMILESO=C(NS(=O)(=O)c1ccccc1)C(Cc1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccc2nsnc2c1
InChIInChI=1S/C27H22N4O5S3/c32-27(31-39(35,36)23-12-5-2-6-13-23)24(20-14-15-25-26(18-20)29-37-28-25)17-19-8-7-9-21(16-19)30-38(33,34)22-10-3-1-4-11-22/h1-16,18,24,30H,17H2,(H,31,32)
InChIKeySQMGXCCZYPAZHB-UHFFFAOYSA-N
MW578.70 g/mol
LogP4.32
Rot. Bonds9

About 3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide

3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide (PubChem CID 54319285) has the molecular formula C27H22N4O5S3 and a molecular weight of 578.70 g/mol. Its IUPAC name is 3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide.

Molecular Properties

Compound Name3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide
PubChem CID54319285
Molecular FormulaC27H22N4O5S3
Molecular Weight578.70 g/mol
Exact Mass578.08
IUPAC Name3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide
SMILESO=C(NS(=O)(=O)c1ccccc1)C(Cc1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccc2nsnc2c1
InChIInChI=1S/C27H22N4O5S3/c32-27(31-39(35,36)23-12-5-2-6-13-23)24(20-14-15-25-26(18-20)29-37-28-25)17-19-8-7-9-21(16-19)30-38(33,34)22-10-3-1-4-11-22/h1-16,18,24,30H,17H2,(H,31,32)
InChIKeySQMGXCCZYPAZHB-UHFFFAOYSA-N
XLogP4.32
TPSA135.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid
CID 54143541
2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(3-phenoxyphenyl)propanamide
CID 67668772
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-(2,6-difluorophenyl)propanamide
CID 57158901
2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-2-[4-(phenylsulfamoyl)phenoxy]acetamide
CID 57259842
2-(2,1,3-benzothiadiazol-5-yl)-N-(4-tert-butylphenyl)sulfonyl-3-(4-cyanophenyl)propanamide
CID 67669961
N-(2,1,3-benzothiadiazol-5-yl)-3-methylbenzenesulfonamide
CID 42545343
N-(3-benzylphenyl)benzenesulfonamide
CID 3258853
N-(3-propylphenyl)benzenesulfonamide
CID 71064838
N-[3-(chloromethyl)phenyl]benzenesulfonamide
CID 65033363
methyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate
CID 87829883
2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 151983054

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide?
The IUPAC name of 3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide (CID 54319285) is 3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide.
What is the SMILES notation for 3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide?
The canonical SMILES for 3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide is O=C(NS(=O)(=O)c1ccccc1)C(Cc1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccc2nsnc2c1.
What is the InChIKey of 3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide?
The InChIKey is SQMGXCCZYPAZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5S3/c32-27(31-39(35,36)23-12-5-2-6-13-23)24(20-14-15-25-26(18-20)29-37-28-25)17-19-8-7-9-21(16-19)30-38(33,34)22-10-3-1-4-11-22/h1-16,18,24,30H,17H2,(H,31,32).
What are the key properties of 3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide?
3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide has a molecular weight of 578.70 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonamido)phenyl]-N-(benzenesulfonyl)-2-(2,1,3-benzothiadiazol-5-yl)propanamide is sourced from PubChem (CID 54319285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).