tert-butyl-[2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]propylamino]-oxidosulfanium

C19H28F4N2O3S — CID 174136847

IUPACtert-butyl-[2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]propylamino]-oxidosulfanium
SMILESCC(CN[S+]([O-])C(C)(C)C)c1cc(NC(=O)OC(C)(C)C)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C19H28F4N2O3S/c1-11(10-24-29(27)18(5,6)7)12-8-13(19(21,22)23)15(20)14(9-12)25-16(26)28-17(2,3)4/h8-9,11,24H,10H2,1-7H3,(H,25,26)
InChIKeyVFLPVKPDXSMSLW-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.35
Rot. Bonds5

About tert-butyl-[2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]propylamino]-oxidosulfanium

tert-butyl-[2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]propylamino]-oxidosulfanium (PubChem CID 174136847) has the molecular formula C19H28F4N2O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is tert-butyl-[2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]propylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]propylamino]-oxidosulfanium
PubChem CID174136847
Molecular FormulaC19H28F4N2O3S
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Nametert-butyl-[2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]propylamino]-oxidosulfanium
SMILESCC(CN[S+]([O-])C(C)(C)C)c1cc(NC(=O)OC(C)(C)C)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C19H28F4N2O3S/c1-11(10-24-29(27)18(5,6)7)12-8-13(19(21,22)23)15(20)14(9-12)25-16(26)28-17(2,3)4/h8-9,11,24H,10H2,1-7H3,(H,25,26)
InChIKeyVFLPVKPDXSMSLW-UHFFFAOYSA-N
XLogP5.35
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate
CID 165369432
tert-butyl N-[5-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate
CID 162452499
tert-butyl N-(2,3-difluoro-5-methoxyphenyl)carbamate
CID 67813213
tert-butyl N-[2-(2-methylpropylamino)phenyl]carbamate
CID 102449138
tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate
CID 91756947
tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate
CID 69486736
tert-butyl N-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
tert-butyl N-[2,3,4-trifluoro-5-(3-methoxypropanoylamino)phenyl]carbamate
CID 136562270
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590
2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 171463811
tert-butyl N-[2-amino-5-hydroxy-4-(trifluoromethyl)phenyl]carbamate
CID 162534713

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]propylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]propylamino]-oxidosulfanium (CID 174136847) is tert-butyl-[2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]propylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]propylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]propylamino]-oxidosulfanium is CC(CN[S+]([O-])C(C)(C)C)c1cc(NC(=O)OC(C)(C)C)c(F)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl-[2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]propylamino]-oxidosulfanium?
The InChIKey is VFLPVKPDXSMSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F4N2O3S/c1-11(10-24-29(27)18(5,6)7)12-8-13(19(21,22)23)15(20)14(9-12)25-16(26)28-17(2,3)4/h8-9,11,24H,10H2,1-7H3,(H,25,26).
What are the key properties of tert-butyl-[2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]propylamino]-oxidosulfanium?
tert-butyl-[2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]propylamino]-oxidosulfanium has a molecular weight of 440.50 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]propylamino]-oxidosulfanium is sourced from PubChem (CID 174136847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).