1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene

C36H25F6N2O6S- — CID 126744074

IUPAC1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene
SMILESO=C(OCc1ccccc1)c1ccc(N(Cc2ccc(F)cc2)C(=O)CN(c2c(F)c(F)c(F)c(F)c2F)S(=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C36H26F6N2O6S/c37-25-13-11-22(12-14-25)18-43(29(45)19-44(51(47)48)35-33(41)31(39)30(38)32(40)34(35)42)26-15-16-27(36(46)50-21-24-9-5-2-6-10-24)28(17-26)49-20-23-7-3-1-4-8-23/h1-17H,18-21H2,(H,47,48)/p-1
InChIKeyDFSBQDCDLGWMNL-UHFFFAOYSA-M
MW727.66 g/mol
LogP7.29
Rot. Bonds13

About 1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene

1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene (PubChem CID 126744074) has the molecular formula C36H25F6N2O6S- and a molecular weight of 727.66 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene
PubChem CID126744074
Molecular FormulaC36H25F6N2O6S-
Molecular Weight727.66 g/mol
Exact Mass727.13
IUPAC Name1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene
SMILESO=C(OCc1ccccc1)c1ccc(N(Cc2ccc(F)cc2)C(=O)CN(c2c(F)c(F)c(F)c(F)c2F)S(=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C36H26F6N2O6S/c37-25-13-11-22(12-14-25)18-43(29(45)19-44(51(47)48)35-33(41)31(39)30(38)32(40)34(35)42)26-15-16-27(36(46)50-21-24-9-5-2-6-10-24)28(17-26)49-20-23-7-3-1-4-8-23/h1-17H,18-21H2,(H,47,48)/p-1
InChIKeyDFSBQDCDLGWMNL-UHFFFAOYSA-M
XLogP7.29
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.66
LogP ≤ 57.29
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': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 139539445
benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 141470589
benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate
CID 126744089
[4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid
CID 142404737
butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate
CID 118554196
benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate
CID 142404669
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 126744080
benzyl 4-[[2-(ethylamino)acetyl]-[(2E,4E)-2,5,6-trimethylnona-2,4-dienyl]amino]-2-phenylmethoxybenzoate;2,3,4,5,6-pentafluorobenzenethiol
CID 142404569
4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid
CID 167505936
benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate
CID 139539505
benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate
CID 122458122

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene (CID 126744074) is 1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene is O=C(OCc1ccccc1)c1ccc(N(Cc2ccc(F)cc2)C(=O)CN(c2c(F)c(F)c(F)c(F)c2F)S(=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene?
The InChIKey is DFSBQDCDLGWMNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H26F6N2O6S/c37-25-13-11-22(12-14-25)18-43(29(45)19-44(51(47)48)35-33(41)31(39)30(38)32(40)34(35)42)26-15-16-27(36(46)50-21-24-9-5-2-6-10-24)28(17-26)49-20-23-7-3-1-4-8-23/h1-17H,18-21H2,(H,47,48)/p-1.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene?
1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene has a molecular weight of 727.66 g/mol, XLogP of 7.29, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene is sourced from PubChem (CID 126744074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).