ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate

C28H37FN2O5S — CID 157088083

IUPACethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate
SMILESCCOC(=O)c1cc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c(N2CCC(C)CC2)cc1C
InChIInChI=1S/C28H37FN2O5S/c1-6-36-28(33)23-16-22(26(15-19(23)3)31-13-11-18(2)12-14-31)8-10-27(32)20(4)21-7-9-25(24(29)17-21)30-37(5,34)35/h7,9,15-18,20,30H,6,8,10-14H2,1-5H3
InChIKeyAEICFJPCMAEXOF-UHFFFAOYSA-N
MW532.68 g/mol
LogP5.22
Rot. Bonds10

About ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate

ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate (PubChem CID 157088083) has the molecular formula C28H37FN2O5S and a molecular weight of 532.68 g/mol. Its IUPAC name is ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate
PubChem CID157088083
Molecular FormulaC28H37FN2O5S
Molecular Weight532.68 g/mol
Exact Mass532.24
IUPAC Nameethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate
SMILESCCOC(=O)c1cc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c(N2CCC(C)CC2)cc1C
InChIInChI=1S/C28H37FN2O5S/c1-6-36-28(33)23-16-22(26(15-19(23)3)31-13-11-18(2)12-14-31)8-10-27(32)20(4)21-7-9-25(24(29)17-21)30-37(5,34)35/h7,9,15-18,20,30H,6,8,10-14H2,1-5H3
InChIKeyAEICFJPCMAEXOF-UHFFFAOYSA-N
XLogP5.22
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate with MolForge

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Related Compounds

N-[2-fluoro-4-[5-[4-methyl-2-(4-phenylpiperazin-1-yl)phenyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 159929546
N-[2-fluoro-4-[5-[2-(4-methoxypiperidin-1-yl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 161021654
3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine
CID 160947970
N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
CID 147465919
N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]-2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanamide
CID 68653984
N-[2-fluoro-4-[5-[6-methyl-2-(3-methylbut-2-enoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 159846915
N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
CID 161062741
N-[2-fluoro-4-[5-[6-methyl-2-(2-phenoxyethoxy)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 159515908
2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide
CID 158609843
4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
CID 158609842
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide
CID 58873531
N-[2-methyl-4-[5-[6-methyl-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 159338395

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate?
The IUPAC name of ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate (CID 157088083) is ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate.
What is the SMILES notation for ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate?
The canonical SMILES for ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate is CCOC(=O)c1cc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c(N2CCC(C)CC2)cc1C.
What is the InChIKey of ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate?
The InChIKey is AEICFJPCMAEXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2O5S/c1-6-36-28(33)23-16-22(26(15-19(23)3)31-13-11-18(2)12-14-31)8-10-27(32)20(4)21-7-9-25(24(29)17-21)30-37(5,34)35/h7,9,15-18,20,30H,6,8,10-14H2,1-5H3.
What are the key properties of ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate?
ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate has a molecular weight of 532.68 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate is sourced from PubChem (CID 157088083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).