1-[9-[2-[2-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea

C55H75Cl2N5O12S2 — CID 159019455

About 1-[9-[2-[2-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea

1-[9-[2-[2-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea (PubChem CID 159019455) has the molecular formula C55H75Cl2N5O12S2 and a molecular weight of 1133.27 g/mol. Its IUPAC name is 1-[9-[2-[2-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea.

Molecular Properties

• Compound Name: 1-[9-[2-[2-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea
• PubChem CID: 159019455
• Molecular Formula: C55H75Cl2N5O12S2
• Molecular Weight: 1133.27 g/mol
• Exact Mass: 1131.42
• IUPAC Name: 1-[9-[2-[2-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea
• SMILES: CN(C)[C@H]1Cc2ccc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)CCCOCCOCCNC(=O)NCCCCCC(=O)CCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)ccc4C[C@@H]3N(C)C)cc2)cc1
• InChI: InChI=1S/C55H75Cl2N5O12S2/c1-61(2)51-36-40-12-14-42(56)38-49(40)53(51)73-45-16-20-47(21-17-45)75(65,66)35-9-28-70-32-33-71-29-25-59-55(64)58-24-7-5-6-10-44(63)11-8-27-69-31-34-72-30-26-60-76(67,68)48-22-18-46(19-23-48)74-54-50-39-43(57)15-13-41(50)37-52(54)62(3)4/h12-23,38-39,51-54,60H,5-11,24-37H2,1-4H3,(H2,58,59,64)/t51-,52-,53-,54-/m0/s1
• InChIKey: MRCULROLLPPKQI-GQYFIECQSA-N
• XLogP: 7.62
• TPSA: 200.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.27
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	3
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-[9-[2-[2-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea?

The IUPAC name of 1-[9-[2-[2-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea (CID 159019455) is 1-[9-[2-[2-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea.

What is the SMILES notation for 1-[9-[2-[2-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea?

The canonical SMILES for 1-[9-[2-[2-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea is CN(C)[C@H]1Cc2ccc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)CCCOCCOCCNC(=O)NCCCCCC(=O)CCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)ccc4C[C@@H]3N(C)C)cc2)cc1.

What is the InChIKey of 1-[9-[2-[2-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea?

The InChIKey is MRCULROLLPPKQI-GQYFIECQSA-N. The full InChI is InChI=1S/C55H75Cl2N5O12S2/c1-61(2)51-36-40-12-14-42(56)38-49(40)53(51)73-45-16-20-47(21-17-45)75(65,66)35-9-28-70-32-33-71-29-25-59-55(64)58-24-7-5-6-10-44(63)11-8-27-69-31-34-72-30-26-60-76(67,68)48-22-18-46(19-23-48)74-54-50-39-43(57)15-13-41(50)37-52(54)62(3)4/h12-23,38-39,51-54,60H,5-11,24-37H2,1-4H3,(H2,58,59,64)/t51-,52-,53-,54-/m0/s1.

What are the key properties of 1-[9-[2-[2-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea?

1-[9-[2-[2-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea has a molecular weight of 1133.27 g/mol, XLogP of 7.62, 35 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[2-[2-[[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-6-chloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea is sourced from PubChem (CID 159019455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).