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

C42H52F6N2O8S — CID 157426880

IUPACtert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1CCCCC2N.CC(C)(C)OC(=O)COc1cccc2c1CCCCC2NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6NO5S.C17H25NO3/c1-23(2,3)37-22(33)14-36-21-10-6-8-18-19(21)7-4-5-9-20(18)32-38(34,35)17-12-15(24(26,27)28)11-16(13-17)25(29,30)31;1-17(2,3)21-16(19)11-20-15-10-6-8-12-13(15)7-4-5-9-14(12)18/h6,8,10-13,20,32H,4-5,7,9,14H2,1-3H3;6,8,10,14H,4-5,7,9,11,18H2,1-3H3
InChIKeyBQBHAXBJRCWDKR-UHFFFAOYSA-N
MW858.94 g/mol
LogP9.32
Rot. Bonds9

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

tert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate (PubChem CID 157426880) has the molecular formula C42H52F6N2O8S and a molecular weight of 858.94 g/mol. Its IUPAC name is tert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
PubChem CID157426880
Molecular FormulaC42H52F6N2O8S
Molecular Weight858.94 g/mol
Exact Mass858.33
IUPAC Nametert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1CCCCC2N.CC(C)(C)OC(=O)COc1cccc2c1CCCCC2NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6NO5S.C17H25NO3/c1-23(2,3)37-22(33)14-36-21-10-6-8-18-19(21)7-4-5-9-20(18)32-38(34,35)17-12-15(24(26,27)28)11-16(13-17)25(29,30)31;1-17(2,3)21-16(19)11-20-15-10-6-8-12-13(15)7-4-5-9-14(12)18/h6,8,10-13,20,32H,4-5,7,9,14H2,1-3H3;6,8,10,14H,4-5,7,9,11,18H2,1-3H3
InChIKeyBQBHAXBJRCWDKR-UHFFFAOYSA-N
XLogP9.32
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.94
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate (CID 157426880) is tert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate is CC(C)(C)OC(=O)COc1cccc2c1CCCCC2N.CC(C)(C)OC(=O)COc1cccc2c1CCCCC2NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The InChIKey is BQBHAXBJRCWDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6NO5S.C17H25NO3/c1-23(2,3)37-22(33)14-36-21-10-6-8-18-19(21)7-4-5-9-20(18)32-38(34,35)17-12-15(24(26,27)28)11-16(13-17)25(29,30)31;1-17(2,3)21-16(19)11-20-15-10-6-8-12-13(15)7-4-5-9-14(12)18/h6,8,10-13,20,32H,4-5,7,9,14H2,1-3H3;6,8,10,14H,4-5,7,9,11,18H2,1-3H3.
What are the key properties of tert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
tert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate has a molecular weight of 858.94 g/mol, XLogP of 9.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate is sourced from PubChem (CID 157426880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).