N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]-2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanamide

C28H40FN3O3S — CID 68653984

IUPACN-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]-2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanamide
SMILESCCS(=O)(=O)Nc1ccc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2N2CCC(C)CC2)cc1F
InChIInChI=1S/C28H40FN3O3S/c1-7-36(34,35)31-25-11-9-21(16-24(25)29)20(3)27(33)30-18-22-8-10-23(28(4,5)6)17-26(22)32-14-12-19(2)13-15-32/h8-11,16-17,19-20,31H,7,12-15,18H2,1-6H3,(H,30,33)
InChIKeyKRXVQHNKVXAPSD-UHFFFAOYSA-N
MW517.71 g/mol
LogP5.54
Rot. Bonds8

About N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]-2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanamide

N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]-2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanamide (PubChem CID 68653984) has the molecular formula C28H40FN3O3S and a molecular weight of 517.71 g/mol. Its IUPAC name is N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]-2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanamide.

Molecular Properties

Compound NameN-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]-2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanamide
PubChem CID68653984
Molecular FormulaC28H40FN3O3S
Molecular Weight517.71 g/mol
Exact Mass517.28
IUPAC NameN-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]-2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanamide
SMILESCCS(=O)(=O)Nc1ccc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2N2CCC(C)CC2)cc1F
InChIInChI=1S/C28H40FN3O3S/c1-7-36(34,35)31-25-11-9-21(16-24(25)29)20(3)27(33)30-18-22-8-10-23(28(4,5)6)17-26(22)32-14-12-19(2)13-15-32/h8-11,16-17,19-20,31H,7,12-15,18H2,1-6H3,(H,30,33)
InChIKeyKRXVQHNKVXAPSD-UHFFFAOYSA-N
XLogP5.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 25063639
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 122194341
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 25104700
4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine
CID 174557123
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide
CID 58873531
N-[(6-cyclopropyl-2-piperidin-1-yl-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 118730333
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]methyl]propanamide
CID 58873411
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-propyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 118707572
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063518
ethyl 5-[4-[3-fluoro-4-(methanesulfonamido)phenyl]-3-oxopentyl]-2-methyl-4-(4-methylpiperidin-1-yl)benzoate
CID 157088083
2-cyclobutyl-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
CID 25104001
N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67440314

Frequently Asked Questions

What is the IUPAC name of N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]-2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanamide?
The IUPAC name of N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]-2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanamide (CID 68653984) is N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]-2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanamide.
What is the SMILES notation for N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]-2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanamide?
The canonical SMILES for N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]-2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanamide is CCS(=O)(=O)Nc1ccc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2N2CCC(C)CC2)cc1F.
What is the InChIKey of N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]-2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanamide?
The InChIKey is KRXVQHNKVXAPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN3O3S/c1-7-36(34,35)31-25-11-9-21(16-24(25)29)20(3)27(33)30-18-22-8-10-23(28(4,5)6)17-26(22)32-14-12-19(2)13-15-32/h8-11,16-17,19-20,31H,7,12-15,18H2,1-6H3,(H,30,33).
What are the key properties of N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]-2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanamide?
N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]-2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanamide has a molecular weight of 517.71 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-tert-butyl-2-(4-methylpiperidin-1-yl)phenyl]methyl]-2-[4-(ethylsulfonylamino)-3-fluorophenyl]propanamide is sourced from PubChem (CID 68653984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).