ethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate

C21H26NO4S+ — CID 7081642

IUPACethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2ccccc2)CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H25NO4S/c1-2-26-20(23)21(27(24,25)19-11-7-4-8-12-19)13-15-22(16-14-21)17-18-9-5-3-6-10-18/h3-12H,2,13-17H2,1H3/p+1
InChIKeyBWFLVWOFJXJIIY-UHFFFAOYSA-O
MW388.51 g/mol
LogP1.64
Rot. Bonds6

About ethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate

ethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate (PubChem CID 7081642) has the molecular formula C21H26NO4S+ and a molecular weight of 388.51 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate
PubChem CID7081642
Molecular FormulaC21H26NO4S+
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Nameethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2ccccc2)CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H25NO4S/c1-2-26-20(23)21(27(24,25)19-11-7-4-8-12-19)13-15-22(16-14-21)17-18-9-5-3-6-10-18/h3-12H,2,13-17H2,1H3/p+1
InChIKeyBWFLVWOFJXJIIY-UHFFFAOYSA-O
XLogP1.64
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate
CID 118199306
ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate
CID 10906839
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate
CID 11733857
ethyl 1-ethyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 11132010
ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 11604680
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate
CID 6949920
cis-ethyl (1S,3S)-3-hydroxy-1-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 102000987
cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 54577692
1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate
CID 22985962
ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate (CID 7081642) is ethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate is CCOC(=O)C1(S(=O)(=O)c2ccccc2)CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of ethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate?
The InChIKey is BWFLVWOFJXJIIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25NO4S/c1-2-26-20(23)21(27(24,25)19-11-7-4-8-12-19)13-15-22(16-14-21)17-18-9-5-3-6-10-18/h3-12H,2,13-17H2,1H3/p+1.
What are the key properties of ethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate?
ethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7081642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).