N-[2-[2-[2-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzamide

C47H56Cl2N8O11S — CID 177061764

About N-[2-[2-[2-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzamide

N-[2-[2-[2-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzamide (PubChem CID 177061764) has the molecular formula C47H56Cl2N8O11S and a molecular weight of 1011.98 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzamide
• PubChem CID: 177061764
• Molecular Formula: C47H56Cl2N8O11S
• Molecular Weight: 1011.98 g/mol
• Exact Mass: 1010.32
• IUPAC Name: N-[2-[2-[2-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzamide
• SMILES: CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCCOCCOCCOCC(=O)NCCCC(=O)NC4=NN(c5ccc(Cl)c(Cl)c5)CC4C)c2)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C47H56Cl2N8O11S/c1-5-18-67-34-10-7-11-35(26-34)68-42-28-41-40(55(3)47(61)56(41)4)27-39(42)54-69(62,63)36-12-6-9-32(24-36)46(60)51-17-19-64-20-21-65-22-23-66-30-44(59)50-16-8-13-43(58)52-45-31(2)29-57(53-45)33-14-15-37(48)38(49)25-33/h6-7,9-12,14-15,24-28,31,54H,5,8,13,16-23,29-30H2,1-4H3,(H,50,59)(H,51,60)(H,52,53,58)
• InChIKey: RNAORBXLSRLDNO-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 222.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.98
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzamide?

The IUPAC name of N-[2-[2-[2-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzamide (CID 177061764) is N-[2-[2-[2-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzamide.

What is the SMILES notation for N-[2-[2-[2-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzamide?

The canonical SMILES for N-[2-[2-[2-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzamide is CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCCOCCOCCOCC(=O)NCCCC(=O)NC4=NN(c5ccc(Cl)c(Cl)c5)CC4C)c2)n(C)c(=O)n3C)c1.

What is the InChIKey of N-[2-[2-[2-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzamide?

The InChIKey is RNAORBXLSRLDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56Cl2N8O11S/c1-5-18-67-34-10-7-11-35(26-34)68-42-28-41-40(55(3)47(61)56(41)4)27-39(42)54-69(62,63)36-12-6-9-32(24-36)46(60)51-17-19-64-20-21-65-22-23-66-30-44(59)50-16-8-13-43(58)52-45-31(2)29-57(53-45)33-14-15-37(48)38(49)25-33/h6-7,9-12,14-15,24-28,31,54H,5,8,13,16-23,29-30H2,1-4H3,(H,50,59)(H,51,60)(H,52,53,58).

What are the key properties of N-[2-[2-[2-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzamide?

N-[2-[2-[2-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzamide has a molecular weight of 1011.98 g/mol, XLogP of 5.83, 25 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzamide is sourced from PubChem (CID 177061764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).