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

C33H30Cl2N4O6S2 — CID 142652201

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

N-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 142652201) has the molecular formula C33H30Cl2N4O6S2 and a molecular weight of 713.67 g/mol. Its IUPAC name is N-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide;hydrochloride
• PubChem CID: 142652201
• Molecular Formula: C33H30Cl2N4O6S2
• Molecular Weight: 713.67 g/mol
• Exact Mass: 712.10
• IUPAC Name: N-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide;hydrochloride
• SMILES: Cl.Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(CCN(Cl)S(=O)(=O)c4ccccc4)cc3)cc21
• InChI: InChI=1S/C33H29ClN4O6S2.ClH/c1-37-29-20-26(44-25-13-7-22(8-14-25)17-18-38(34)46(41,42)27-5-3-2-4-6-27)15-16-28(29)35-31(37)21-43-24-11-9-23(10-12-24)19-30-32(39)36-33(40)45-30;/h2-16,20,30H,17-19,21H2,1H3,(H,36,39,40);1H
• InChIKey: QHEBDKOJYQVFBG-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.67
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide;hydrochloride (CID 142652201) is N-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide;hydrochloride.

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

The canonical SMILES for N-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide;hydrochloride is Cl.Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(CCN(Cl)S(=O)(=O)c4ccccc4)cc3)cc21.

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

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

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

N-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 713.67 g/mol, XLogP of 6.65, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-chloro-N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 142652201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).