4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-sulfinoamino]methyl]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidine

C21H24F6N2O6S — CID 123603259

IUPAC4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-sulfinoamino]methyl]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidine
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CN(C2=COC=C(CC3=CC=CCC3)O2)S(=O)O)CC1
InChIInChI=1S/C21H24F6N2O6S/c22-20(23,24)18(21(25,26)27)35-19(30)28-8-6-15(7-9-28)11-29(36(31)32)17-13-33-12-16(34-17)10-14-4-2-1-3-5-14/h1-2,4,12-13,15,18H,3,5-11H2,(H,31,32)
InChIKeyIWWZVLDMICPIGC-UHFFFAOYSA-N
MW546.49 g/mol
LogP5.12
Rot. Bonds7

About 4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-sulfinoamino]methyl]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidine

4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-sulfinoamino]methyl]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidine (PubChem CID 123603259) has the molecular formula C21H24F6N2O6S and a molecular weight of 546.49 g/mol. Its IUPAC name is 4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-sulfinoamino]methyl]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidine.

Molecular Properties

Compound Name4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-sulfinoamino]methyl]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidine
PubChem CID123603259
Molecular FormulaC21H24F6N2O6S
Molecular Weight546.49 g/mol
Exact Mass546.13
IUPAC Name4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-sulfinoamino]methyl]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidine
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CN(C2=COC=C(CC3=CC=CCC3)O2)S(=O)O)CC1
InChIInChI=1S/C21H24F6N2O6S/c22-20(23,24)18(21(25,26)27)35-19(30)28-8-6-15(7-9-28)11-29(36(31)32)17-13-33-12-16(34-17)10-14-4-2-1-3-5-14/h1-2,4,12-13,15,18H,3,5-11H2,(H,31,32)
InChIKeyIWWZVLDMICPIGC-UHFFFAOYSA-N
XLogP5.12
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-sulfinoamino]methyl]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidine?
The IUPAC name of 4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-sulfinoamino]methyl]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidine (CID 123603259) is 4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-sulfinoamino]methyl]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidine.
What is the SMILES notation for 4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-sulfinoamino]methyl]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidine?
The canonical SMILES for 4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-sulfinoamino]methyl]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidine is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CN(C2=COC=C(CC3=CC=CCC3)O2)S(=O)O)CC1.
What is the InChIKey of 4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-sulfinoamino]methyl]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidine?
The InChIKey is IWWZVLDMICPIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6N2O6S/c22-20(23,24)18(21(25,26)27)35-19(30)28-8-6-15(7-9-28)11-29(36(31)32)17-13-33-12-16(34-17)10-14-4-2-1-3-5-14/h1-2,4,12-13,15,18H,3,5-11H2,(H,31,32).
What are the key properties of 4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-sulfinoamino]methyl]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidine?
4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-sulfinoamino]methyl]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidine has a molecular weight of 546.49 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-sulfinoamino]methyl]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidine is sourced from PubChem (CID 123603259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).