4-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide

C33H29ClN4O6S2 — CID 18537607

About 4-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide

4-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide (PubChem CID 18537607) has the molecular formula C33H29ClN4O6S2 and a molecular weight of 677.20 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide
• PubChem CID: 18537607
• Molecular Formula: C33H29ClN4O6S2
• Molecular Weight: 677.20 g/mol
• Exact Mass: 676.12
• IUPAC Name: 4-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide
• SMILES: Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(CCNS(=O)(=O)c4ccc(Cl)cc4)cc3)cc21
• InChI: InChI=1S/C33H29ClN4O6S2/c1-38-29-19-26(44-25-10-2-21(3-11-25)16-17-35-46(41,42)27-13-6-23(34)7-14-27)12-15-28(29)36-31(38)20-43-24-8-4-22(5-9-24)18-30-32(39)37-33(40)45-30/h2-15,19,30,35H,16-18,20H2,1H3,(H,37,39,40)
• InChIKey: BUAAFLHMXGHOES-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.20
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide (CID 18537607) is 4-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide is Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(CCNS(=O)(=O)c4ccc(Cl)cc4)cc3)cc21.

What is the InChIKey of 4-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide?

The InChIKey is BUAAFLHMXGHOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN4O6S2/c1-38-29-19-26(44-25-10-2-21(3-11-25)16-17-35-46(41,42)27-13-6-23(34)7-14-27)12-15-28(29)36-31(38)20-43-24-8-4-22(5-9-24)18-30-32(39)37-33(40)45-30/h2-15,19,30,35H,16-18,20H2,1H3,(H,37,39,40).

What are the key properties of 4-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide?

4-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide has a molecular weight of 677.20 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 18537607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).