tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid

C50H60F6N2O10S2 — CID 159930221

About tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid

tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid (PubChem CID 159930221) has the molecular formula C50H60F6N2O10S2 and a molecular weight of 1027.16 g/mol. Its IUPAC name is tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid
• PubChem CID: 159930221
• Molecular Formula: C50H60F6N2O10S2
• Molecular Weight: 1027.16 g/mol
• Exact Mass: 1026.36
• IUPAC Name: tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid
• SMILES: CC(C)c1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCCc3c(OCC(=O)O)cccc32)c1.CC(C)c1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCCc3c(OCC(=O)OC(C)(C)C)cccc32)c1
• InChI: InChI=1S/C27H34F3NO5S.C23H26F3NO5S/c1-17(2)18-13-19(27(28,29)30)15-20(14-18)37(33,34)31-23-11-7-6-9-22-21(23)10-8-12-24(22)35-16-25(32)36-26(3,4)5;1-14(2)15-10-16(23(24,25)26)12-17(11-15)33(30,31)27-20-8-4-3-6-19-18(20)7-5-9-21(19)32-13-22(28)29/h8,10,12-15,17,23,31H,6-7,9,11,16H2,1-5H3;5,7,9-12,14,20,27H,3-4,6,8,13H2,1-2H3,(H,28,29)
• InChIKey: NZNSJWVRJPGAPZ-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 174.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.16
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid?

The IUPAC name of tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid (CID 159930221) is tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid.

What is the SMILES notation for tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid?

The canonical SMILES for tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid is CC(C)c1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCCc3c(OCC(=O)O)cccc32)c1.CC(C)c1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCCc3c(OCC(=O)OC(C)(C)C)cccc32)c1.

What is the InChIKey of tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid?

The InChIKey is NZNSJWVRJPGAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO5S.C23H26F3NO5S/c1-17(2)18-13-19(27(28,29)30)15-20(14-18)37(33,34)31-23-11-7-6-9-22-21(23)10-8-12-24(22)35-16-25(32)36-26(3,4)5;1-14(2)15-10-16(23(24,25)26)12-17(11-15)33(30,31)27-20-8-4-3-6-19-18(20)7-5-9-21(19)32-13-22(28)29/h8,10,12-15,17,23,31H,6-7,9,11,16H2,1-5H3;5,7,9-12,14,20,27H,3-4,6,8,13H2,1-2H3,(H,28,29).

What are the key properties of tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid?

tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid has a molecular weight of 1027.16 g/mol, XLogP of 11.33, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid is sourced from PubChem (CID 159930221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).