3-benzyl-4-[[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoic acid

C37H24F10N2O6S — CID 118543165

IUPAC3-benzyl-4-[[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoic acid
SMILESCN(CC(=O)N(Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(C(=O)O)c(OCc2ccccc2)c1Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C37H24F10N2O6S/c1-48(56(53,54)36-33(46)31(44)30(43)32(45)34(36)47)16-24(50)49(15-22-25(38)27(40)29(42)28(41)26(22)39)23-13-12-20(37(51)52)35(55-17-19-10-6-3-7-11-19)21(23)14-18-8-4-2-5-9-18/h2-13H,14-17H2,1H3,(H,51,52)
InChIKeyDEAGZPGGDPTRHR-UHFFFAOYSA-N
MW814.65 g/mol
LogP7.80
Rot. Bonds13

About 3-benzyl-4-[[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoic acid

3-benzyl-4-[[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoic acid (PubChem CID 118543165) has the molecular formula C37H24F10N2O6S and a molecular weight of 814.65 g/mol. Its IUPAC name is 3-benzyl-4-[[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoic acid
PubChem CID118543165
Molecular FormulaC37H24F10N2O6S
Molecular Weight814.65 g/mol
Exact Mass814.12
IUPAC Name3-benzyl-4-[[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoic acid
SMILESCN(CC(=O)N(Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(C(=O)O)c(OCc2ccccc2)c1Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C37H24F10N2O6S/c1-48(56(53,54)36-33(46)31(44)30(43)32(45)34(36)47)16-24(50)49(15-22-25(38)27(40)29(42)28(41)26(22)39)23-13-12-20(37(51)52)35(55-17-19-10-6-3-7-11-19)21(23)14-18-8-4-2-5-9-18/h2-13H,14-17H2,1H3,(H,51,52)
InChIKeyDEAGZPGGDPTRHR-UHFFFAOYSA-N
XLogP7.80
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.65
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoic acid?
The IUPAC name of 3-benzyl-4-[[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoic acid (CID 118543165) is 3-benzyl-4-[[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 3-benzyl-4-[[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoic acid?
The canonical SMILES for 3-benzyl-4-[[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoic acid is CN(CC(=O)N(Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(C(=O)O)c(OCc2ccccc2)c1Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-benzyl-4-[[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoic acid?
The InChIKey is DEAGZPGGDPTRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F10N2O6S/c1-48(56(53,54)36-33(46)31(44)30(43)32(45)34(36)47)16-24(50)49(15-22-25(38)27(40)29(42)28(41)26(22)39)23-13-12-20(37(51)52)35(55-17-19-10-6-3-7-11-19)21(23)14-18-8-4-2-5-9-18/h2-13H,14-17H2,1H3,(H,51,52).
What are the key properties of 3-benzyl-4-[[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoic acid?
3-benzyl-4-[[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoic acid has a molecular weight of 814.65 g/mol, XLogP of 7.80, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 118543165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).