ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate

C21H25NO6S2 — CID 170561359

IUPACethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C1
InChIInChI=1S/C21H25NO6S2/c1-3-28-21(23)18-5-4-14-22(15-18)30(26,27)20-12-8-17(9-13-20)16-6-10-19(11-7-16)29(2,24)25/h6-13,18H,3-5,14-15H2,1-2H3/t18-/m1/s1
InChIKeyPUIONAOSBCBOCO-GOSISDBHSA-N
MW451.57 g/mol
LogP2.72
Rot. Bonds6

About ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate

ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 170561359) has the molecular formula C21H25NO6S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID170561359
Molecular FormulaC21H25NO6S2
Molecular Weight451.57 g/mol
Exact Mass451.11
IUPAC Nameethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C1
InChIInChI=1S/C21H25NO6S2/c1-3-28-21(23)18-5-4-14-22(15-18)30(26,27)20-12-8-17(9-13-20)16-6-10-19(11-7-16)29(2,24)25/h6-13,18H,3-5,14-15H2,1-2H3/t18-/m1/s1
InChIKeyPUIONAOSBCBOCO-GOSISDBHSA-N
XLogP2.72
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
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CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 27299704
ethyl 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidine-3-carboxylate
CID 22583126
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 81307363
ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 126234271

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate (CID 170561359) is ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is PUIONAOSBCBOCO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25NO6S2/c1-3-28-21(23)18-5-4-14-22(15-18)30(26,27)20-12-8-17(9-13-20)16-6-10-19(11-7-16)29(2,24)25/h6-13,18H,3-5,14-15H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate?
ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 170561359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).