1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfamoyl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[2-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea

C60H78Cl2N12O11S2 — CID 165164564

About 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfamoyl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[2-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea

1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfamoyl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[2-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea (PubChem CID 165164564) has the molecular formula C60H78Cl2N12O11S2 and a molecular weight of 1278.40 g/mol. Its IUPAC name is 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfamoyl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[2-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfamoyl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[2-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea
• PubChem CID: 165164564
• Molecular Formula: C60H78Cl2N12O11S2
• Molecular Weight: 1278.40 g/mol
• Exact Mass: 1276.47
• IUPAC Name: 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfamoyl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[2-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea
• SMILES: N#Cc1cc(Cl)cc2c1C[C@H](N1CCNCC1)[C@H]2Oc1ccc(NS(=O)(=O)CCOCCOCCNC(=O)NC2CCC(NC(=O)NCCOCCOCCNS(=O)c3ccccc3O[C@H]3c4cc(Cl)cc(C#N)c4C[C@@H]3N3CCNCC3)CC2)cc1
• InChI: InChI=1S/C60H78Cl2N12O11S2/c61-43-33-41(39-63)49-37-53(73-20-13-65-14-21-73)57(51(49)35-43)84-48-11-9-47(10-12-48)72-87(78,79)32-31-83-30-29-81-25-18-68-60(76)71-46-7-5-45(6-8-46)70-59(75)67-17-24-80-27-28-82-26-19-69-86(77)56-4-2-1-3-55(56)85-58-52-36-44(62)34-42(40-64)50(52)38-54(58)74-22-15-66-16-23-74/h1-4,9-12,33-36,45-46,53-54,57-58,65-66,69,72H,5-8,13-32,37-38H2,(H2,67,70,75)(H2,68,71,76)/t45?,46?,53-,54-,57-,58-,86?/m0/s1
• InChIKey: QPMYLLCDKOWHBE-FPOITRDISA-N
• XLogP: 4.67
• TPSA: 291.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.40
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfamoyl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[2-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea?

The IUPAC name of 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfamoyl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[2-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea (CID 165164564) is 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfamoyl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[2-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea.

What is the SMILES notation for 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfamoyl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[2-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea?

The canonical SMILES for 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfamoyl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[2-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea is N#Cc1cc(Cl)cc2c1C[C@H](N1CCNCC1)[C@H]2Oc1ccc(NS(=O)(=O)CCOCCOCCNC(=O)NC2CCC(NC(=O)NCCOCCOCCNS(=O)c3ccccc3O[C@H]3c4cc(Cl)cc(C#N)c4C[C@@H]3N3CCNCC3)CC2)cc1.

What is the InChIKey of 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfamoyl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[2-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea?

The InChIKey is QPMYLLCDKOWHBE-FPOITRDISA-N. The full InChI is InChI=1S/C60H78Cl2N12O11S2/c61-43-33-41(39-63)49-37-53(73-20-13-65-14-21-73)57(51(49)35-43)84-48-11-9-47(10-12-48)72-87(78,79)32-31-83-30-29-81-25-18-68-60(76)71-46-7-5-45(6-8-46)70-59(75)67-17-24-80-27-28-82-26-19-69-86(77)56-4-2-1-3-55(56)85-58-52-36-44(62)34-42(40-64)50(52)38-54(58)74-22-15-66-16-23-74/h1-4,9-12,33-36,45-46,53-54,57-58,65-66,69,72H,5-8,13-32,37-38H2,(H2,67,70,75)(H2,68,71,76)/t45?,46?,53-,54-,57-,58-,86?/m0/s1.

What are the key properties of 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfamoyl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[2-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea?

1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfamoyl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[2-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea has a molecular weight of 1278.40 g/mol, XLogP of 4.67, 30 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfamoyl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[2-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea is sourced from PubChem (CID 165164564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).