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

C60H78Cl2N12O12S2 — CID 154634574

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

1-[2-[2-[2-[benzenesulfonyl-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea (PubChem CID 154634574) has the molecular formula C60H78Cl2N12O12S2 and a molecular weight of 1294.40 g/mol. Its IUPAC name is 1-[2-[2-[2-[benzenesulfonyl-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[benzenesulfonyl-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea
• PubChem CID: 154634574
• Molecular Formula: C60H78Cl2N12O12S2
• Molecular Weight: 1294.40 g/mol
• Exact Mass: 1292.47
• IUPAC Name: 1-[2-[2-[2-[benzenesulfonyl-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea
• SMILES: N#Cc1cc(Cl)cc2c1C[C@H](N1CCNCC1)[C@H]2Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NC2CCC(NC(=O)NCCOCCOCCN(O[C@H]3c4cc(Cl)cc(C#N)c4C[C@@H]3N3CCNCC3)S(=O)(=O)c3ccccc3)CC2)cc1
• InChI: InChI=1S/C60H78Cl2N12O12S2/c61-44-34-42(40-63)51-38-55(72-21-14-65-15-22-72)57(53(51)36-44)85-48-10-12-49(13-11-48)87(77,78)69-20-28-83-31-30-81-26-18-67-59(75)70-46-6-8-47(9-7-46)71-60(76)68-19-27-82-32-33-84-29-25-74(88(79,80)50-4-2-1-3-5-50)86-58-54-37-45(62)35-43(41-64)52(54)39-56(58)73-23-16-66-17-24-73/h1-5,10-13,34-37,46-47,55-58,65-66,69H,6-9,14-33,38-39H2,(H2,67,70,75)(H2,68,71,76)/t46?,47?,55-,56-,57-,58-/m0/s1
• InChIKey: NAOJTEROVISTHH-LYCIWLMASA-N
• XLogP: 4.13
• TPSA: 299.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.40
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[benzenesulfonyl-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea?

The IUPAC name of 1-[2-[2-[2-[benzenesulfonyl-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea (CID 154634574) is 1-[2-[2-[2-[benzenesulfonyl-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea.

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

The canonical SMILES for 1-[2-[2-[2-[benzenesulfonyl-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea is N#Cc1cc(Cl)cc2c1C[C@H](N1CCNCC1)[C@H]2Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NC2CCC(NC(=O)NCCOCCOCCN(O[C@H]3c4cc(Cl)cc(C#N)c4C[C@@H]3N3CCNCC3)S(=O)(=O)c3ccccc3)CC2)cc1.

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

The InChIKey is NAOJTEROVISTHH-LYCIWLMASA-N. The full InChI is InChI=1S/C60H78Cl2N12O12S2/c61-44-34-42(40-63)51-38-55(72-21-14-65-15-22-72)57(53(51)36-44)85-48-10-12-49(13-11-48)87(77,78)69-20-28-83-31-30-81-26-18-67-59(75)70-46-6-8-47(9-7-46)71-60(76)68-19-27-82-32-33-84-29-25-74(88(79,80)50-4-2-1-3-5-50)86-58-54-37-45(62)35-43(41-64)52(54)39-56(58)73-23-16-66-17-24-73/h1-5,10-13,34-37,46-47,55-58,65-66,69H,6-9,14-33,38-39H2,(H2,67,70,75)(H2,68,71,76)/t46?,47?,55-,56-,57-,58-/m0/s1.

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

1-[2-[2-[2-[benzenesulfonyl-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea has a molecular weight of 1294.40 g/mol, XLogP of 4.13, 30 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[benzenesulfonyl-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]cyclohexyl]urea is sourced from PubChem (CID 154634574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).