[4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate

C19H19F3N2O8S2 — CID 18456955

IUPAC[4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate
SMILESCOCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1OC
InChIInChI=1S/C19H19F3N2O8S2/c1-29-12-31-17-10-15(32-34(27,28)19(20,21)22)5-4-14(17)7-8-24-33(25,26)18-9-13(11-23)3-6-16(18)30-2/h3-6,9-10,24H,7-8,12H2,1-2H3
InChIKeyGFIZUCVGWGFWLK-UHFFFAOYSA-N
MW524.50 g/mol
LogP2.30
Rot. Bonds11

About [4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate

[4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate (PubChem CID 18456955) has the molecular formula C19H19F3N2O8S2 and a molecular weight of 524.50 g/mol. Its IUPAC name is [4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate
PubChem CID18456955
Molecular FormulaC19H19F3N2O8S2
Molecular Weight524.50 g/mol
Exact Mass524.05
IUPAC Name[4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate
SMILESCOCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1OC
InChIInChI=1S/C19H19F3N2O8S2/c1-29-12-31-17-10-15(32-34(27,28)19(20,21)22)5-4-14(17)7-8-24-33(25,26)18-9-13(11-23)3-6-16(18)30-2/h3-6,9-10,24H,7-8,12H2,1-2H3
InChIKeyGFIZUCVGWGFWLK-UHFFFAOYSA-N
XLogP2.30
TPSA141.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

5-cyano-2-methoxy-N-[2-[2-(methoxymethoxy)-4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzenesulfonamide
CID 18456964
2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid
CID 91159131
5-cyano-2-methoxy-N-[2-(2-phenylmethoxy-4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 18457002
[4-[2-[(5-isocyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-methylphenyl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 90712304
2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid
CID 90987747
(5-cyano-2-methoxyphenyl)-[2-[4-hydroxy-2-(methoxymethoxy)phenyl]ethyl]sulfamic acid
CID 141075702
2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid
CID 142903534
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 60824267
2,5-dimethoxy-N-(2-phenoxyethyl)benzenesulfonamide
CID 26943488
2,5-dimethoxy-N-(2-quinolin-8-ylethyl)benzenesulfonamide
CID 18152497
4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120876015
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 60846325

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate (CID 18456955) is [4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate is COCOc1cc(OS(=O)(=O)C(F)(F)F)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1OC.
What is the InChIKey of [4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate?
The InChIKey is GFIZUCVGWGFWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O8S2/c1-29-12-31-17-10-15(32-34(27,28)19(20,21)22)5-4-14(17)7-8-24-33(25,26)18-9-13(11-23)3-6-16(18)30-2/h3-6,9-10,24H,7-8,12H2,1-2H3.
What are the key properties of [4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate?
[4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate has a molecular weight of 524.50 g/mol, XLogP of 2.30, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-3-(methoxymethoxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 18456955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).