1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

C52H64Cl2N8O12S2 — CID 166967853

About 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 166967853) has the molecular formula C52H64Cl2N8O12S2 and a molecular weight of 1128.17 g/mol. Its IUPAC name is 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 166967853
• Molecular Formula: C52H64Cl2N8O12S2
• Molecular Weight: 1128.17 g/mol
• Exact Mass: 1126.35
• IUPAC Name: 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: Cc1cc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@@H]3CCc4c(C#N)cc(Cl)cc43)c(C)c2)ccc1O[C@@H]1CCc2c(C#N)cc(Cl)cc21
• InChI: InChI=1S/C52H64Cl2N8O12S2/c1-35-27-41(5-9-47(35)73-49-11-7-43-37(33-55)29-39(53)31-45(43)49)75(65,66)61-17-21-71-25-23-69-19-15-59-51(63)57-13-3-4-14-58-52(64)60-16-20-70-24-26-72-22-18-62-76(67,68)42-6-10-48(36(2)28-42)74-50-12-8-44-38(34-56)30-40(54)32-46(44)50/h5-6,9-10,27-32,49-50,61-62H,3-4,7-8,11-26H2,1-2H3,(H2,57,59,63)(H2,58,60,64)/t49-,50-/m1/s1
• InChIKey: OQIKSNDTBWKYKU-CDKYPKJRSA-N
• XLogP: 6.19
• TPSA: 277.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1128.17
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 166967853) is 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

What is the SMILES notation for 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The canonical SMILES for 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is Cc1cc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@@H]3CCc4c(C#N)cc(Cl)cc43)c(C)c2)ccc1O[C@@H]1CCc2c(C#N)cc(Cl)cc21.

What is the InChIKey of 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The InChIKey is OQIKSNDTBWKYKU-CDKYPKJRSA-N. The full InChI is InChI=1S/C52H64Cl2N8O12S2/c1-35-27-41(5-9-47(35)73-49-11-7-43-37(33-55)29-39(53)31-45(43)49)75(65,66)61-17-21-71-25-23-69-19-15-59-51(63)57-13-3-4-14-58-52(64)60-16-20-70-24-26-72-22-18-62-76(67,68)42-6-10-48(36(2)28-42)74-50-12-8-44-38(34-56)30-40(54)32-46(44)50/h5-6,9-10,27-32,49-50,61-62H,3-4,7-8,11-26H2,1-2H3,(H2,57,59,63)(H2,58,60,64)/t49-,50-/m1/s1.

What are the key properties of 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1128.17 g/mol, XLogP of 6.19, 31 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 166967853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).