1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-cyclohexylurea

C29H37ClN4O6S — CID 166967821

About 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-cyclohexylurea

1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-cyclohexylurea (PubChem CID 166967821) has the molecular formula C29H37ClN4O6S and a molecular weight of 605.16 g/mol. Its IUPAC name is 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-cyclohexylurea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-cyclohexylurea
• PubChem CID: 166967821
• Molecular Formula: C29H37ClN4O6S
• Molecular Weight: 605.16 g/mol
• Exact Mass: 604.21
• IUPAC Name: 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-cyclohexylurea
• SMILES: N#Cc1cc(Cl)cc2c1CC[C@H]2Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C29H37ClN4O6S/c30-22-18-21(20-31)26-10-11-28(27(26)19-22)40-24-6-8-25(9-7-24)41(36,37)33-13-15-39-17-16-38-14-12-32-29(35)34-23-4-2-1-3-5-23/h6-9,18-19,23,28,33H,1-5,10-17H2,(H2,32,34,35)/t28-/m1/s1
• InChIKey: MWWQUQSTHKILDZ-MUUNZHRXSA-N
• XLogP: 4.22
• TPSA: 138.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.16
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-cyclohexylurea?

The IUPAC name of 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-cyclohexylurea (CID 166967821) is 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-cyclohexylurea.

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

The canonical SMILES for 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-cyclohexylurea is N#Cc1cc(Cl)cc2c1CC[C@H]2Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NC2CCCCC2)cc1.

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

The InChIKey is MWWQUQSTHKILDZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H37ClN4O6S/c30-22-18-21(20-31)26-10-11-28(27(26)19-22)40-24-6-8-25(9-7-24)41(36,37)33-13-15-39-17-16-38-14-12-32-29(35)34-23-4-2-1-3-5-23/h6-9,18-19,23,28,33H,1-5,10-17H2,(H2,32,34,35)/t28-/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]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-cyclohexylurea?

1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-cyclohexylurea has a molecular weight of 605.16 g/mol, XLogP of 4.22, 14 rotatable bonds, 3 hydrogen bond donors, and 7 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]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-cyclohexylurea is sourced from PubChem (CID 166967821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).