tert-butyl-[[2-carboxy-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]amino]-oxidosulfanium

C19H22F2N2O4S — CID 175210860

IUPACtert-butyl-[[2-carboxy-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]amino]-oxidosulfanium
SMILESCc1ccc(Oc2ccc(F)c(C(N[S+]([O-])C(C)(C)C)C(F)C(=O)O)c2)cn1
InChIInChI=1S/C19H22F2N2O4S/c1-11-5-6-13(10-22-11)27-12-7-8-15(20)14(9-12)17(16(21)18(24)25)23-28(26)19(2,3)4/h5-10,16-17,23H,1-4H3,(H,24,25)
InChIKeyAFPGRWCSOFCBBL-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.84
Rot. Bonds7

About tert-butyl-[[2-carboxy-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]amino]-oxidosulfanium

tert-butyl-[[2-carboxy-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]amino]-oxidosulfanium (PubChem CID 175210860) has the molecular formula C19H22F2N2O4S and a molecular weight of 412.46 g/mol. Its IUPAC name is tert-butyl-[[2-carboxy-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[2-carboxy-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]amino]-oxidosulfanium
PubChem CID175210860
Molecular FormulaC19H22F2N2O4S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Nametert-butyl-[[2-carboxy-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]amino]-oxidosulfanium
SMILESCc1ccc(Oc2ccc(F)c(C(N[S+]([O-])C(C)(C)C)C(F)C(=O)O)c2)cn1
InChIInChI=1S/C19H22F2N2O4S/c1-11-5-6-13(10-22-11)27-12-7-8-15(20)14(9-12)17(16(21)18(24)25)23-28(26)19(2,3)4/h5-10,16-17,23H,1-4H3,(H,24,25)
InChIKeyAFPGRWCSOFCBBL-UHFFFAOYSA-N
XLogP3.84
TPSA94.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-carboxy-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[2-carboxy-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]amino]-oxidosulfanium (CID 175210860) is tert-butyl-[[2-carboxy-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[2-carboxy-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[2-carboxy-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]amino]-oxidosulfanium is Cc1ccc(Oc2ccc(F)c(C(N[S+]([O-])C(C)(C)C)C(F)C(=O)O)c2)cn1.
What is the InChIKey of tert-butyl-[[2-carboxy-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]amino]-oxidosulfanium?
The InChIKey is AFPGRWCSOFCBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O4S/c1-11-5-6-13(10-22-11)27-12-7-8-15(20)14(9-12)17(16(21)18(24)25)23-28(26)19(2,3)4/h5-10,16-17,23H,1-4H3,(H,24,25).
What are the key properties of tert-butyl-[[2-carboxy-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]amino]-oxidosulfanium?
tert-butyl-[[2-carboxy-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]amino]-oxidosulfanium has a molecular weight of 412.46 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-carboxy-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]amino]-oxidosulfanium is sourced from PubChem (CID 175210860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).