[2-[2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]cyclohexyl]ethyl]-1,3-dihydroisoindol-5-yl] methanesulfonate

C26H31FN2O4S — CID 85075431

IUPAC[2-[2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]cyclohexyl]ethyl]-1,3-dihydroisoindol-5-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(c1)CN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2
InChIInChI=1S/C26H31FN2O4S/c1-34(31,32)33-25-12-7-21-17-29(18-22(21)16-25)15-14-20-4-10-24(11-5-20)28-26(30)13-6-19-2-8-23(27)9-3-19/h2-3,6-9,12-13,16,20,24H,4-5,10-11,14-15,17-18H2,1H3,(H,28,30)
InChIKeyWUACSCWYLJHDBV-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.26
Rot. Bonds8

About [2-[2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]cyclohexyl]ethyl]-1,3-dihydroisoindol-5-yl] methanesulfonate

[2-[2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]cyclohexyl]ethyl]-1,3-dihydroisoindol-5-yl] methanesulfonate (PubChem CID 85075431) has the molecular formula C26H31FN2O4S and a molecular weight of 486.61 g/mol. Its IUPAC name is [2-[2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]cyclohexyl]ethyl]-1,3-dihydroisoindol-5-yl] methanesulfonate.

Molecular Properties

Compound Name[2-[2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]cyclohexyl]ethyl]-1,3-dihydroisoindol-5-yl] methanesulfonate
PubChem CID85075431
Molecular FormulaC26H31FN2O4S
Molecular Weight486.61 g/mol
Exact Mass486.20
IUPAC Name[2-[2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]cyclohexyl]ethyl]-1,3-dihydroisoindol-5-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(c1)CN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2
InChIInChI=1S/C26H31FN2O4S/c1-34(31,32)33-25-12-7-21-17-29(18-22(21)16-25)15-14-20-4-10-24(11-5-20)28-26(30)13-6-19-2-8-23(27)9-3-19/h2-3,6-9,12-13,16,20,24H,4-5,10-11,14-15,17-18H2,1H3,(H,28,30)
InChIKeyWUACSCWYLJHDBV-UHFFFAOYSA-N
XLogP4.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]cyclohexyl]ethyl]-1,3-dihydroisoindol-5-yl] methanesulfonate?
The IUPAC name of [2-[2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]cyclohexyl]ethyl]-1,3-dihydroisoindol-5-yl] methanesulfonate (CID 85075431) is [2-[2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]cyclohexyl]ethyl]-1,3-dihydroisoindol-5-yl] methanesulfonate.
What is the SMILES notation for [2-[2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]cyclohexyl]ethyl]-1,3-dihydroisoindol-5-yl] methanesulfonate?
The canonical SMILES for [2-[2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]cyclohexyl]ethyl]-1,3-dihydroisoindol-5-yl] methanesulfonate is CS(=O)(=O)Oc1ccc2c(c1)CN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2.
What is the InChIKey of [2-[2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]cyclohexyl]ethyl]-1,3-dihydroisoindol-5-yl] methanesulfonate?
The InChIKey is WUACSCWYLJHDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4S/c1-34(31,32)33-25-12-7-21-17-29(18-22(21)16-25)15-14-20-4-10-24(11-5-20)28-26(30)13-6-19-2-8-23(27)9-3-19/h2-3,6-9,12-13,16,20,24H,4-5,10-11,14-15,17-18H2,1H3,(H,28,30).
What are the key properties of [2-[2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]cyclohexyl]ethyl]-1,3-dihydroisoindol-5-yl] methanesulfonate?
[2-[2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]cyclohexyl]ethyl]-1,3-dihydroisoindol-5-yl] methanesulfonate has a molecular weight of 486.61 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]cyclohexyl]ethyl]-1,3-dihydroisoindol-5-yl] methanesulfonate is sourced from PubChem (CID 85075431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).