3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate

C16H20F3NO4S — CID 15372824

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)N(CCCOC(=O)C(F)(F)F)Sc1ccccc1
InChIInChI=1S/C16H20F3NO4S/c1-15(2,3)24-14(22)20(25-12-8-5-4-6-9-12)10-7-11-23-13(21)16(17,18)19/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyFFNCRWUATLJJAL-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.43
Rot. Bonds6

About 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate

3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate (PubChem CID 15372824) has the molecular formula C16H20F3NO4S and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate
PubChem CID15372824
Molecular FormulaC16H20F3NO4S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)N(CCCOC(=O)C(F)(F)F)Sc1ccccc1
InChIInChI=1S/C16H20F3NO4S/c1-15(2,3)24-14(22)20(25-12-8-5-4-6-9-12)10-7-11-23-13(21)16(17,18)19/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyFFNCRWUATLJJAL-UHFFFAOYSA-N
XLogP4.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate (CID 15372824) is 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate is CC(C)(C)OC(=O)N(CCCOC(=O)C(F)(F)F)Sc1ccccc1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate?
The InChIKey is FFNCRWUATLJJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4S/c1-15(2,3)24-14(22)20(25-12-8-5-4-6-9-12)10-7-11-23-13(21)16(17,18)19/h4-6,8-9H,7,10-11H2,1-3H3.
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate?
3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate has a molecular weight of 379.40 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 15372824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).