[4-[2-[(5-isocyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-methylphenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate

C20H17F9N2O11S4 — CID 90712304

IUPAC[4-[2-[(5-isocyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-methylphenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESO=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[C-]#[N+]c1ccc(OC)c(S(=O)(=O)NCCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C)c1
InChIInChI=1S/C18H17F3N2O6S2.C2F6O5S2/c1-12-10-15(29-31(26,27)18(19,20)21)6-4-13(12)8-9-23-30(24,25)17-11-14(22-2)5-7-16(17)28-3;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h4-7,10-11,23H,8-9H2,1,3H3;
InChIKeyJHNVXJLNLUZWBR-UHFFFAOYSA-N
MW760.61 g/mol
LogP4.01
Rot. Bonds10

About [4-[2-[(5-isocyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-methylphenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate

[4-[2-[(5-isocyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-methylphenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 90712304) has the molecular formula C20H17F9N2O11S4 and a molecular weight of 760.61 g/mol. Its IUPAC name is [4-[2-[(5-isocyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-methylphenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-[(5-isocyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-methylphenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID90712304
Molecular FormulaC20H17F9N2O11S4
Molecular Weight760.61 g/mol
Exact Mass759.96
IUPAC Name[4-[2-[(5-isocyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-methylphenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESO=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[C-]#[N+]c1ccc(OC)c(S(=O)(=O)NCCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C)c1
InChIInChI=1S/C18H17F3N2O6S2.C2F6O5S2/c1-12-10-15(29-31(26,27)18(19,20)21)6-4-13(12)8-9-23-30(24,25)17-11-14(22-2)5-7-16(17)28-3;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h4-7,10-11,23H,8-9H2,1,3H3;
InChIKeyJHNVXJLNLUZWBR-UHFFFAOYSA-N
XLogP4.01
TPSA180.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.61
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate
CID 18456955
5-bromo-2-methoxy-N-[2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 9301756
N-[2-(2,4-dimethylphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3861014
2-methoxy-5-methyl-N-[2-(2,3,5-trimethoxyphenyl)ethyl]benzenesulfonamide
CID 113096499
N-[2-(2,5-difluorophenyl)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 110788206
N-[2-(2-hydroxyphenyl)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 110605307
3-[2-(4-fluorophenyl)ethylsulfamoyl]-4-methoxybenzoic acid
CID 1242504
N-[2-(2-fluorophenyl)ethyl]-2-methoxybenzenesulfonamide
CID 51178792
N-[2-(4-aminophenyl)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 120715614
methyl 2-[5-bromo-2-[(4-methoxy-2-methylphenyl)methylsulfamoyl]phenyl]acetate
CID 122545601
3-chloro-N-[2-(2,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 110601522
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 113103108

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(5-isocyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-methylphenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of [4-[2-[(5-isocyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-methylphenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 90712304) is [4-[2-[(5-isocyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-methylphenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-[(5-isocyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-methylphenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for [4-[2-[(5-isocyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-methylphenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate is O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[C-]#[N+]c1ccc(OC)c(S(=O)(=O)NCCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C)c1.
What is the InChIKey of [4-[2-[(5-isocyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-methylphenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is JHNVXJLNLUZWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O6S2.C2F6O5S2/c1-12-10-15(29-31(26,27)18(19,20)21)6-4-13(12)8-9-23-30(24,25)17-11-14(22-2)5-7-16(17)28-3;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h4-7,10-11,23H,8-9H2,1,3H3;.
What are the key properties of [4-[2-[(5-isocyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-methylphenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
[4-[2-[(5-isocyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-methylphenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 760.61 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(5-isocyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-methylphenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 90712304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).