[4-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate

C24H27F3N2O6S2 — CID 174546202

IUPAC[4-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate
SMILESCC(=O)OCN1CCC(NS(=O)(=O)CC=Cc2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H27F3N2O6S2/c1-18(30)35-17-29-13-11-20(12-14-29)28-36(31,32)15-5-6-19-16-22(9-10-23(19)24(25,26)27)37(33,34)21-7-3-2-4-8-21/h2-10,16,20,28H,11-15,17H2,1H3
InChIKeyVUFRTGLGMUALFP-UHFFFAOYSA-N
MW560.62 g/mol
LogP3.46
Rot. Bonds9

About [4-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate

[4-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate (PubChem CID 174546202) has the molecular formula C24H27F3N2O6S2 and a molecular weight of 560.62 g/mol. Its IUPAC name is [4-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate.

Molecular Properties

Compound Name[4-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate
PubChem CID174546202
Molecular FormulaC24H27F3N2O6S2
Molecular Weight560.62 g/mol
Exact Mass560.13
IUPAC Name[4-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate
SMILESCC(=O)OCN1CCC(NS(=O)(=O)CC=Cc2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H27F3N2O6S2/c1-18(30)35-17-29-13-11-20(12-14-29)28-36(31,32)15-5-6-19-16-22(9-10-23(19)24(25,26)27)37(33,34)21-7-3-2-4-8-21/h2-10,16,20,28H,11-15,17H2,1H3
InChIKeyVUFRTGLGMUALFP-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate?
The IUPAC name of [4-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate (CID 174546202) is [4-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate.
What is the SMILES notation for [4-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate?
The canonical SMILES for [4-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate is CC(=O)OCN1CCC(NS(=O)(=O)CC=Cc2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of [4-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate?
The InChIKey is VUFRTGLGMUALFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O6S2/c1-18(30)35-17-29-13-11-20(12-14-29)28-36(31,32)15-5-6-19-16-22(9-10-23(19)24(25,26)27)37(33,34)21-7-3-2-4-8-21/h2-10,16,20,28H,11-15,17H2,1H3.
What are the key properties of [4-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate?
[4-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate has a molecular weight of 560.62 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]piperidin-1-yl]methyl acetate is sourced from PubChem (CID 174546202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).