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

C55H74Cl4N6O12S2 — CID 157498739

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

1-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethyl]urea (PubChem CID 157498739) has the molecular formula C55H74Cl4N6O12S2 and a molecular weight of 1217.17 g/mol. Its IUPAC name is 1-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethyl]urea.

Molecular Properties

• Compound Name: 1-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethyl]urea
• PubChem CID: 157498739
• Molecular Formula: C55H74Cl4N6O12S2
• Molecular Weight: 1217.17 g/mol
• Exact Mass: 1214.36
• IUPAC Name: 1-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethyl]urea
• SMILES: CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCCC(=O)CCCCCNC(=O)NCCOCCOCCN(C)S(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N(C)C)cc2)cc1
• InChI: InChI=1S/C55H74Cl4N6O12S2/c1-63(2)51-36-45-47(32-38(56)34-49(45)58)53(51)76-41-12-16-43(17-13-41)78(68,69)62-22-26-74-29-28-72-24-9-11-40(66)10-7-6-8-20-60-55(67)61-21-25-73-30-31-75-27-23-65(5)79(70,71)44-18-14-42(15-19-44)77-54-48-33-39(57)35-50(59)46(48)37-52(54)64(3)4/h12-19,32-35,51-54,62H,6-11,20-31,36-37H2,1-5H3,(H2,60,61,67)/t51-,52-,53-,54-/m0/s1
• InChIKey: BYDMZVBTPYGXLB-GQYFIECQSA-N
• XLogP: 8.39
• TPSA: 203.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.17
LogP ≤ 5	8.39
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)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethyl]urea?

The IUPAC name of 1-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethyl]urea (CID 157498739) is 1-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethyl]urea.

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

The canonical SMILES for 1-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethyl]urea is CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCCC(=O)CCCCCNC(=O)NCCOCCOCCN(C)S(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N(C)C)cc2)cc1.

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

The InChIKey is BYDMZVBTPYGXLB-GQYFIECQSA-N. The full InChI is InChI=1S/C55H74Cl4N6O12S2/c1-63(2)51-36-45-47(32-38(56)34-49(45)58)53(51)76-41-12-16-43(17-13-41)78(68,69)62-22-26-74-29-28-72-24-9-11-40(66)10-7-6-8-20-60-55(67)61-21-25-73-30-31-75-27-23-65(5)79(70,71)44-18-14-42(15-19-44)77-54-48-33-39(57)35-50(59)46(48)37-52(54)64(3)4/h12-19,32-35,51-54,62H,6-11,20-31,36-37H2,1-5H3,(H2,60,61,67)/t51-,52-,53-,54-/m0/s1.

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

1-[9-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethyl]urea has a molecular weight of 1217.17 g/mol, XLogP of 8.39, 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)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethyl]urea is sourced from PubChem (CID 157498739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).