benzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate

C21H32N2O4S — CID 69264569

IUPACbenzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate
SMILESCC1(CCS(=O)(=O)C2CCN(C(=O)OCc3ccccc3)CC2)CCNCC1
InChIInChI=1S/C21H32N2O4S/c1-21(9-12-22-13-10-21)11-16-28(25,26)19-7-14-23(15-8-19)20(24)27-17-18-5-3-2-4-6-18/h2-6,19,22H,7-17H2,1H3
InChIKeyPBXDFJCPZVIHPH-UHFFFAOYSA-N
MW408.56 g/mol
LogP2.98
Rot. Bonds6

About benzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate

benzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate (PubChem CID 69264569) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is benzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate
PubChem CID69264569
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC Namebenzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate
SMILESCC1(CCS(=O)(=O)C2CCN(C(=O)OCc3ccccc3)CC2)CCNCC1
InChIInChI=1S/C21H32N2O4S/c1-21(9-12-22-13-10-21)11-16-28(25,26)19-7-14-23(15-8-19)20(24)27-17-18-5-3-2-4-6-18/h2-6,19,22H,7-17H2,1H3
InChIKeyPBXDFJCPZVIHPH-UHFFFAOYSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol
CID 160875015
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4-(piperidin-4-ylamino)piperidine-1-carboxylate
CID 170993979
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate
CID 24741051
2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid
CID 164946185
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate (CID 69264569) is benzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate is CC1(CCS(=O)(=O)C2CCN(C(=O)OCc3ccccc3)CC2)CCNCC1.
What is the InChIKey of benzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate?
The InChIKey is PBXDFJCPZVIHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-21(9-12-22-13-10-21)11-16-28(25,26)19-7-14-23(15-8-19)20(24)27-17-18-5-3-2-4-6-18/h2-6,19,22H,7-17H2,1H3.
What are the key properties of benzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate?
benzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate has a molecular weight of 408.56 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate is sourced from PubChem (CID 69264569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).