2-[1-[2-[2-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(2-methyl-1-benzofuran-5-yl)guanidine

C30H35N7O5S — CID 20690962

About 2-[1-[2-[2-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(2-methyl-1-benzofuran-5-yl)guanidine

2-[1-[2-[2-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(2-methyl-1-benzofuran-5-yl)guanidine (PubChem CID 20690962) has the molecular formula C30H35N7O5S and a molecular weight of 605.72 g/mol. Its IUPAC name is 2-[1-[2-[2-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(2-methyl-1-benzofuran-5-yl)guanidine.

Molecular Properties

• Compound Name: 2-[1-[2-[2-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(2-methyl-1-benzofuran-5-yl)guanidine
• PubChem CID: 20690962
• Molecular Formula: C30H35N7O5S
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.24
• IUPAC Name: 2-[1-[2-[2-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(2-methyl-1-benzofuran-5-yl)guanidine
• SMILES: Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4CNS(=O)(=O)c4ccccc4)C3=O)NC#N)ccc2o1
• InChI: InChI=1S/C30H35N7O5S/c1-21-16-22-17-23(12-13-27(22)42-21)34-30(32-20-31)35-26-11-5-6-14-36(29(26)39)19-28(38)37-15-7-8-24(37)18-33-43(40,41)25-9-3-2-4-10-25/h2-4,9-10,12-13,16-17,24,26,33H,5-8,11,14-15,18-19H2,1H3,(H2,32,34,35)
• InChIKey: YAQREDWERHILRR-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 160.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(2-methyl-1-benzofuran-5-yl)guanidine?

The IUPAC name of 2-[1-[2-[2-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(2-methyl-1-benzofuran-5-yl)guanidine (CID 20690962) is 2-[1-[2-[2-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(2-methyl-1-benzofuran-5-yl)guanidine.

What is the SMILES notation for 2-[1-[2-[2-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(2-methyl-1-benzofuran-5-yl)guanidine?

The canonical SMILES for 2-[1-[2-[2-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(2-methyl-1-benzofuran-5-yl)guanidine is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4CNS(=O)(=O)c4ccccc4)C3=O)NC#N)ccc2o1.

What is the InChIKey of 2-[1-[2-[2-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(2-methyl-1-benzofuran-5-yl)guanidine?

The InChIKey is YAQREDWERHILRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O5S/c1-21-16-22-17-23(12-13-27(22)42-21)34-30(32-20-31)35-26-11-5-6-14-36(29(26)39)19-28(38)37-15-7-8-24(37)18-33-43(40,41)25-9-3-2-4-10-25/h2-4,9-10,12-13,16-17,24,26,33H,5-8,11,14-15,18-19H2,1H3,(H2,32,34,35).

What are the key properties of 2-[1-[2-[2-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(2-methyl-1-benzofuran-5-yl)guanidine?

2-[1-[2-[2-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(2-methyl-1-benzofuran-5-yl)guanidine has a molecular weight of 605.72 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[2-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(2-methyl-1-benzofuran-5-yl)guanidine is sourced from PubChem (CID 20690962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).