N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide

C24H20Cl2N4O5S2 — CID 11520426

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide (PubChem CID 11520426) has the molecular formula C24H20Cl2N4O5S2 and a molecular weight of 579.49 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide
• PubChem CID: 11520426
• Molecular Formula: C24H20Cl2N4O5S2
• Molecular Weight: 579.49 g/mol
• Exact Mass: 578.03
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide
• SMILES: O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(Cl)cc3Cl)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
• InChI: InChI=1S/C24H20Cl2N4O5S2/c25-16-9-10-21(17(26)12-16)36(32,33)29-20(24-27-18-3-1-2-4-19(18)28-24)11-14-5-7-15(8-6-14)22-13-23(31)30-37(22,34)35/h1-10,12,20,22,29H,11,13H2,(H,27,28)(H,30,31)/t20-,22?/m0/s1
• InChIKey: BFFJQDOUMXTACX-AIBWNMTMSA-N
• XLogP: 4.02
• TPSA: 138.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.49
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide?

The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide (CID 11520426) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide.

What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide?

The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide is O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(Cl)cc3Cl)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1.

What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide?

The InChIKey is BFFJQDOUMXTACX-AIBWNMTMSA-N. The full InChI is InChI=1S/C24H20Cl2N4O5S2/c25-16-9-10-21(17(26)12-16)36(32,33)29-20(24-27-18-3-1-2-4-19(18)28-24)11-14-5-7-15(8-6-14)22-13-23(31)30-37(22,34)35/h1-10,12,20,22,29H,11,13H2,(H,27,28)(H,30,31)/t20-,22?/m0/s1.

What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide?

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide has a molecular weight of 579.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 11520426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).