benzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate

C21H20N2O4S — CID 176894561

IUPACbenzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate
SMILESN#Cc1ccc(C2CC(C=S(=O)=O)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H20N2O4S/c22-13-16-6-8-19(9-7-16)20-12-18(15-28(25)26)10-11-23(20)21(24)27-14-17-4-2-1-3-5-17/h1-9,15,18,20H,10-12,14H2
InChIKeyZOQPWPANLBARLM-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.33
Rot. Bonds4

About benzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate

benzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate (PubChem CID 176894561) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is benzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate
PubChem CID176894561
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Namebenzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate
SMILESN#Cc1ccc(C2CC(C=S(=O)=O)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H20N2O4S/c22-13-16-6-8-19(9-7-16)20-12-18(15-28(25)26)10-11-23(20)21(24)27-14-17-4-2-1-3-5-17/h1-9,15,18,20H,10-12,14H2
InChIKeyZOQPWPANLBARLM-UHFFFAOYSA-N
XLogP3.33
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,5S)-2-(4-cyanophenyl)-5-hydroxypiperidine-1-carboxylate
CID 125483095
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl 5-(4-cyanophenyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate
CID 170903388
benzyl 2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135352170
benzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135283968
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 121362645
benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate
CID 167472428
2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate
CID 6733946
benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate
CID 169049788
benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856
benzyl 4-cyano-2-methylpiperidine-1-carboxylate
CID 22248395

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate (CID 176894561) is benzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate is N#Cc1ccc(C2CC(C=S(=O)=O)CCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate?
The InChIKey is ZOQPWPANLBARLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c22-13-16-6-8-19(9-7-16)20-12-18(15-28(25)26)10-11-23(20)21(24)27-14-17-4-2-1-3-5-17/h1-9,15,18,20H,10-12,14H2.
What are the key properties of benzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate?
benzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 176894561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).