tert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate

C24H28F2N2O5S — CID 22713344

IUPACtert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1cc(F)ccc1F)S(=O)(=O)c1ccc(N2CCC(=O)CC2)cc1
InChIInChI=1S/C24H28F2N2O5S/c1-24(2,3)33-23(30)16-28(15-17-14-18(25)4-9-22(17)26)34(31,32)21-7-5-19(6-8-21)27-12-10-20(29)11-13-27/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyFZEMNSDIYBSCPM-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.67
Rot. Bonds7

About tert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate

tert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate (PubChem CID 22713344) has the molecular formula C24H28F2N2O5S and a molecular weight of 494.56 g/mol. Its IUPAC name is tert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate
PubChem CID22713344
Molecular FormulaC24H28F2N2O5S
Molecular Weight494.56 g/mol
Exact Mass494.17
IUPAC Nametert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1cc(F)ccc1F)S(=O)(=O)c1ccc(N2CCC(=O)CC2)cc1
InChIInChI=1S/C24H28F2N2O5S/c1-24(2,3)33-23(30)16-28(15-17-14-18(25)4-9-22(17)26)34(31,32)21-7-5-19(6-8-21)27-12-10-20(29)11-13-27/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyFZEMNSDIYBSCPM-UHFFFAOYSA-N
XLogP3.67
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate (CID 22713344) is tert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate is CC(C)(C)OC(=O)CN(Cc1cc(F)ccc1F)S(=O)(=O)c1ccc(N2CCC(=O)CC2)cc1.
What is the InChIKey of tert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate?
The InChIKey is FZEMNSDIYBSCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O5S/c1-24(2,3)33-23(30)16-28(15-17-14-18(25)4-9-22(17)26)34(31,32)21-7-5-19(6-8-21)27-12-10-20(29)11-13-27/h4-9,14H,10-13,15-16H2,1-3H3.
What are the key properties of tert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate?
tert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate has a molecular weight of 494.56 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 22713344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).