benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate

C22H27NO4S — CID 166448326

IUPACbenzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
SMILESCc1ccc(S(=O)(=O)N2CCC(CCC(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27NO4S/c1-18-7-10-21(11-8-18)28(25,26)23-15-13-19(14-16-23)9-12-22(24)27-17-20-5-3-2-4-6-20/h2-8,10-11,19H,9,12-17H2,1H3
InChIKeyYOIWAANNEKEWGQ-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.92
Rot. Bonds7

About benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate

benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate (PubChem CID 166448326) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
PubChem CID166448326
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Namebenzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
SMILESCc1ccc(S(=O)(=O)N2CCC(CCC(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27NO4S/c1-18-7-10-21(11-8-18)28(25,26)23-15-13-19(14-16-23)9-12-22(24)27-17-20-5-3-2-4-6-20/h2-8,10-11,19H,9,12-17H2,1H3
InChIKeyYOIWAANNEKEWGQ-UHFFFAOYSA-N
XLogP3.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate
CID 153039724
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
(4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 7824832
ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate
CID 50822619
benzyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]acetate
CID 27286619
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
(3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one
CID 101007735
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol
CID 4784925
benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid
CID 86753665
CID 162403759
CID 162403759

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate?
The IUPAC name of benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate (CID 166448326) is benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate.
What is the SMILES notation for benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate?
The canonical SMILES for benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate is Cc1ccc(S(=O)(=O)N2CCC(CCC(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate?
The InChIKey is YOIWAANNEKEWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-18-7-10-21(11-8-18)28(25,26)23-15-13-19(14-16-23)9-12-22(24)27-17-20-5-3-2-4-6-20/h2-8,10-11,19H,9,12-17H2,1H3.
What are the key properties of benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate?
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate has a molecular weight of 401.53 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate is sourced from PubChem (CID 166448326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).