methyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate

C17H23NO5S — CID 110661884

IUPACmethyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H23NO5S/c1-23-17(20)10-9-16(19)18-11-5-6-14(12-18)13-24(21,22)15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3
InChIKeyANHOMTJJPHTONV-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.65
Rot. Bonds6

About methyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate

methyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate (PubChem CID 110661884) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate
PubChem CID110661884
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Namemethyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H23NO5S/c1-23-17(20)10-9-16(19)18-11-5-6-14(12-18)13-24(21,22)15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3
InChIKeyANHOMTJJPHTONV-UHFFFAOYSA-N
XLogP1.65
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(benzenesulfonylmethyl)piperidin-1-yl]-cyclobutylmethanone
CID 110661911
methyl 5-oxo-5-[(3R)-3-(2-phenylethyl)piperidin-1-yl]pentanoate
CID 42459961
methyl 5-oxo-5-[(3S)-3-(2-phenylethyl)piperidin-1-yl]pentanoate
CID 42459965
[3-(benzenesulfonylmethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 110661896
[3-(benzenesulfonylmethyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 110661869
methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42558151
2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 58395167
benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 142526870
1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 90504984
methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42381858
N-[1-(4-methoxybutanoyl)piperidin-3-yl]benzenesulfonamide
CID 56801932
N-[(3S)-1-(4-methoxybutanoyl)piperidin-3-yl]benzenesulfonamide
CID 95599233

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate (CID 110661884) is methyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCCC(CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of methyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is ANHOMTJJPHTONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-23-17(20)10-9-16(19)18-11-5-6-14(12-18)13-24(21,22)15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3.
What are the key properties of methyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate?
methyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 353.44 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110661884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).