(2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate

C17H23F4NO4S2 — CID 165406958

IUPAC(2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate
SMILESCS(C)(CCCNC(=O)CCCCC(=O)Oc1c(F)c(F)cc(F)c1F)OS
InChIInChI=1S/C17H23F4NO4S2/c1-28(2,26-27)9-5-8-22-13(23)6-3-4-7-14(24)25-17-15(20)11(18)10-12(19)16(17)21/h10,27H,3-9H2,1-2H3,(H,22,23)
InChIKeyYYQVSWRQAUNZKL-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.06
Rot. Bonds11

About (2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate

(2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate (PubChem CID 165406958) has the molecular formula C17H23F4NO4S2 and a molecular weight of 445.50 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate
PubChem CID165406958
Molecular FormulaC17H23F4NO4S2
Molecular Weight445.50 g/mol
Exact Mass445.10
IUPAC Name(2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate
SMILESCS(C)(CCCNC(=O)CCCCC(=O)Oc1c(F)c(F)cc(F)c1F)OS
InChIInChI=1S/C17H23F4NO4S2/c1-28(2,26-27)9-5-8-22-13(23)6-3-4-7-14(24)25-17-15(20)11(18)10-12(19)16(17)21/h10,27H,3-9H2,1-2H3,(H,22,23)
InChIKeyYYQVSWRQAUNZKL-UHFFFAOYSA-N
XLogP4.06
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate
CID 121327582
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate
CID 171841436
(2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22598993
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 155906789
(2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate
CID 59031857
(2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate
CID 170630566
(2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate
CID 170966517
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171841503
benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate
CID 169059134
6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[4-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]butoxy]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 170966794
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate (CID 165406958) is (2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate is CS(C)(CCCNC(=O)CCCCC(=O)Oc1c(F)c(F)cc(F)c1F)OS.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate?
The InChIKey is YYQVSWRQAUNZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F4NO4S2/c1-28(2,26-27)9-5-8-22-13(23)6-3-4-7-14(24)25-17-15(20)11(18)10-12(19)16(17)21/h10,27H,3-9H2,1-2H3,(H,22,23).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate?
(2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate has a molecular weight of 445.50 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate is sourced from PubChem (CID 165406958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).