1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one

C20H28N2O4S — CID 146039735

IUPAC1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C20H28N2O4S/c1-2-20(14-23)13-16-8-11-18(20)22(16)27(25,26)17-9-6-15(7-10-17)21-12-4-3-5-19(21)24/h6-7,9-10,16,18,23H,2-5,8,11-14H2,1H3/t16-,18+,20-/m0/s1
InChIKeyGZTLGSCZACOPCF-HQRMLTQVSA-N
MW392.52 g/mol
LogP2.52
Rot. Bonds5

About 1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one

1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one (PubChem CID 146039735) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one
PubChem CID146039735
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C20H28N2O4S/c1-2-20(14-23)13-16-8-11-18(20)22(16)27(25,26)17-9-6-15(7-10-17)21-12-4-3-5-19(21)24/h6-7,9-10,16,18,23H,2-5,8,11-14H2,1H3/t16-,18+,20-/m0/s1
InChIKeyGZTLGSCZACOPCF-HQRMLTQVSA-N
XLogP2.52
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one with MolForge

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Related Compounds

1-[4-[[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]phenyl]piperidin-2-one
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1-[4-(hydroxymethylsulfonyl)phenyl]pyrrolidin-2-one
CID 736863
1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 9292872
N-[(2R)-butan-2-yl]-4-(2-oxopiperidin-1-yl)benzenesulfonamide
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1-[4-(2-phenylpyrrolidin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 51320556
1-[4-[2-(aminomethyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 119969465
N-[(1S,2R)-2-hydroxycyclohexyl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 100579283
1-[4-(2,3-dimethylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 17175034
N-cyclopentyloxy-4-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 110666979
4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-3-phenylpiperazin-2-one
CID 110419970
1-[4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 128977330
[(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid
CID 166599730

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one?
The IUPAC name of 1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one (CID 146039735) is 1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one.
What is the SMILES notation for 1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one?
The canonical SMILES for 1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one is CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of 1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one?
The InChIKey is GZTLGSCZACOPCF-HQRMLTQVSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-2-20(14-23)13-16-8-11-18(20)22(16)27(25,26)17-9-6-15(7-10-17)21-12-4-3-5-19(21)24/h6-7,9-10,16,18,23H,2-5,8,11-14H2,1H3/t16-,18+,20-/m0/s1.
What are the key properties of 1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one?
1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one has a molecular weight of 392.52 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]phenyl]piperidin-2-one is sourced from PubChem (CID 146039735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).