2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate

C27H32F6N2O7S — CID 89150408

About 2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate

2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate (PubChem CID 89150408) has the molecular formula C27H32F6N2O7S and a molecular weight of 642.62 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate
• PubChem CID: 89150408
• Molecular Formula: C27H32F6N2O7S
• Molecular Weight: 642.62 g/mol
• Exact Mass: 642.18
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate
• SMILES: CC(C)(C)OC(=O)NCCCCCNC(=O)c1cccc(S(=O)(=O)OCCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C27H32F6N2O7S/c1-25(2,3)42-24(37)35-11-6-4-5-10-34-23(36)18-8-7-9-22(14-18)43(38,39)41-13-12-40-21-16-19(26(28,29)30)15-20(17-21)27(31,32)33/h7-9,14-17H,4-6,10-13H2,1-3H3,(H,34,36)(H,35,37)
• InChIKey: IHKADFZLPYNZLZ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.62
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate (CID 89150408) is 2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate is CC(C)(C)OC(=O)NCCCCCNC(=O)c1cccc(S(=O)(=O)OCCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate?

The InChIKey is IHKADFZLPYNZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F6N2O7S/c1-25(2,3)42-24(37)35-11-6-4-5-10-34-23(36)18-8-7-9-22(14-18)43(38,39)41-13-12-40-21-16-19(26(28,29)30)15-20(17-21)27(31,32)33/h7-9,14-17H,4-6,10-13H2,1-3H3,(H,34,36)(H,35,37).

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate?

2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate has a molecular weight of 642.62 g/mol, XLogP of 5.93, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate is sourced from PubChem (CID 89150408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).