[4-[1-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate

C24H27F3N2O6S2 — CID 174546204

IUPAC[4-[1-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate
SMILESC=CC(c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)S(=O)(=O)NC1CCN(COC(C)=O)CC1
InChIInChI=1S/C24H27F3N2O6S2/c1-3-23(37(33,34)28-18-11-13-29(14-12-18)16-35-17(2)30)21-15-20(9-10-22(21)24(25,26)27)36(31,32)19-7-5-4-6-8-19/h3-10,15,18,23,28H,1,11-14,16H2,2H3
InChIKeyDBCAIANDZYIAHB-UHFFFAOYSA-N
MW560.62 g/mol
LogP3.67
Rot. Bonds9

About [4-[1-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate

[4-[1-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate (PubChem CID 174546204) has the molecular formula C24H27F3N2O6S2 and a molecular weight of 560.62 g/mol. Its IUPAC name is [4-[1-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate.

Molecular Properties

Compound Name[4-[1-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate
PubChem CID174546204
Molecular FormulaC24H27F3N2O6S2
Molecular Weight560.62 g/mol
Exact Mass560.13
IUPAC Name[4-[1-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate
SMILESC=CC(c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)S(=O)(=O)NC1CCN(COC(C)=O)CC1
InChIInChI=1S/C24H27F3N2O6S2/c1-3-23(37(33,34)28-18-11-13-29(14-12-18)16-35-17(2)30)21-15-20(9-10-22(21)24(25,26)27)36(31,32)19-7-5-4-6-8-19/h3-10,15,18,23,28H,1,11-14,16H2,2H3
InChIKeyDBCAIANDZYIAHB-UHFFFAOYSA-N
XLogP3.67
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate?
The IUPAC name of [4-[1-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate (CID 174546204) is [4-[1-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate.
What is the SMILES notation for [4-[1-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate?
The canonical SMILES for [4-[1-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate is C=CC(c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)S(=O)(=O)NC1CCN(COC(C)=O)CC1.
What is the InChIKey of [4-[1-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate?
The InChIKey is DBCAIANDZYIAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O6S2/c1-3-23(37(33,34)28-18-11-13-29(14-12-18)16-35-17(2)30)21-15-20(9-10-22(21)24(25,26)27)36(31,32)19-7-5-4-6-8-19/h3-10,15,18,23,28H,1,11-14,16H2,2H3.
What are the key properties of [4-[1-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate?
[4-[1-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate has a molecular weight of 560.62 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate is sourced from PubChem (CID 174546204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).