ethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate

C21H25NO4S — CID 2766338

IUPACethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2ccccc2)CCN(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
InChIKeyBWFLVWOFJXJIIY-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.06
Rot. Bonds6

About ethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate

ethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate (PubChem CID 2766338) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate
PubChem CID2766338
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Nameethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2ccccc2)CCN(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
InChIKeyBWFLVWOFJXJIIY-UHFFFAOYSA-N
XLogP3.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate?
The IUPAC name of ethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate (CID 2766338) is ethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate is CCOC(=O)C1(S(=O)(=O)c2ccccc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate?
The InChIKey is BWFLVWOFJXJIIY-UHFFFAOYSA-N. 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.
What are the key properties of ethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate?
ethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfonyl)-1-benzylpiperidine-4-carboxylate is sourced from PubChem (CID 2766338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).