1-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

C48H64N6O12S2 — CID 123508337

About 1-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 123508337) has the molecular formula C48H64N6O12S2 and a molecular weight of 981.20 g/mol. Its IUPAC name is 1-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 123508337
• Molecular Formula: C48H64N6O12S2
• Molecular Weight: 981.20 g/mol
• Exact Mass: 980.40
• IUPAC Name: 1-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2CCc3ccccc32)cc1)NCCOCCOCCNS(=O)(=O)c1ccc(OC2CCc3ccccc32)cc1
• InChI: InChI=1S/C48H64N6O12S2/c55-47(51-25-29-61-33-35-63-31-27-53-67(57,58)41-17-13-39(14-18-41)65-45-21-11-37-7-1-3-9-43(37)45)49-23-5-6-24-50-48(56)52-26-30-62-34-36-64-32-28-54-68(59,60)42-19-15-40(16-20-42)66-46-22-12-38-8-2-4-10-44(38)46/h1-4,7-10,13-20,45-46,53-54H,5-6,11-12,21-36H2,(H2,49,51,55)(H2,50,52,56)
• InChIKey: GWULVGSOJJQTSP-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 229.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.20
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 123508337) is 1-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

What is the SMILES notation for 1-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The canonical SMILES for 1-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2CCc3ccccc32)cc1)NCCOCCOCCNS(=O)(=O)c1ccc(OC2CCc3ccccc32)cc1.

What is the InChIKey of 1-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The InChIKey is GWULVGSOJJQTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N6O12S2/c55-47(51-25-29-61-33-35-63-31-27-53-67(57,58)41-17-13-39(14-18-41)65-45-21-11-37-7-1-3-9-43(37)45)49-23-5-6-24-50-48(56)52-26-30-62-34-36-64-32-28-54-68(59,60)42-19-15-40(16-20-42)66-46-22-12-38-8-2-4-10-44(38)46/h1-4,7-10,13-20,45-46,53-54H,5-6,11-12,21-36H2,(H2,49,51,55)(H2,50,52,56).

What are the key properties of 1-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

1-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 981.20 g/mol, XLogP of 4.52, 31 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 123508337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).