tert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate

C34H34F6N2O6S — CID 156851815

IUPACtert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OC(C)(C)C)ccc1N(Cc1cc(C2CC2)cc(C2CC2)c1)C(=O)CN(F)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C34H34F6N2O6S/c1-5-47-25-15-21(33(44)48-34(2,3)4)10-11-24(25)41(16-18-12-22(19-6-7-19)14-23(13-18)20-8-9-20)26(43)17-42(40)49(45,46)32-30(38)28(36)27(35)29(37)31(32)39/h10-15,19-20H,5-9,16-17H2,1-4H3
InChIKeyCOJGIFLQJYLSNZ-UHFFFAOYSA-N
MW712.71 g/mol
LogP7.60
Rot. Bonds12

About tert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate

tert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate (PubChem CID 156851815) has the molecular formula C34H34F6N2O6S and a molecular weight of 712.71 g/mol. Its IUPAC name is tert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate
PubChem CID156851815
Molecular FormulaC34H34F6N2O6S
Molecular Weight712.71 g/mol
Exact Mass712.20
IUPAC Nametert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OC(C)(C)C)ccc1N(Cc1cc(C2CC2)cc(C2CC2)c1)C(=O)CN(F)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C34H34F6N2O6S/c1-5-47-25-15-21(33(44)48-34(2,3)4)10-11-24(25)41(16-18-12-22(19-6-7-19)14-23(13-18)20-8-9-20)26(43)17-42(40)49(45,46)32-30(38)28(36)27(35)29(37)31(32)39/h10-15,19-20H,5-9,16-17H2,1-4H3
InChIKeyCOJGIFLQJYLSNZ-UHFFFAOYSA-N
XLogP7.60
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.71
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate?
The IUPAC name of tert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate (CID 156851815) is tert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate.
What is the SMILES notation for tert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate?
The canonical SMILES for tert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate is CCOc1cc(C(=O)OC(C)(C)C)ccc1N(Cc1cc(C2CC2)cc(C2CC2)c1)C(=O)CN(F)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of tert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate?
The InChIKey is COJGIFLQJYLSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F6N2O6S/c1-5-47-25-15-21(33(44)48-34(2,3)4)10-11-24(25)41(16-18-12-22(19-6-7-19)14-23(13-18)20-8-9-20)26(43)17-42(40)49(45,46)32-30(38)28(36)27(35)29(37)31(32)39/h10-15,19-20H,5-9,16-17H2,1-4H3.
What are the key properties of tert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate?
tert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate has a molecular weight of 712.71 g/mol, XLogP of 7.60, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate is sourced from PubChem (CID 156851815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).