ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate

C23H28N2O5S — CID 26401018

IUPACethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1
InChIInChI=1S/C23H28N2O5S/c1-3-30-22(27)23(17-19-7-5-4-6-8-19)13-15-25(16-14-23)31(28,29)21-11-9-20(10-12-21)24-18(2)26/h4-12H,3,13-17H2,1-2H3,(H,24,26)
InChIKeyNDXIZDUCXDNYCK-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.22
Rot. Bonds7

About ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate

ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate (PubChem CID 26401018) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate
PubChem CID26401018
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Nameethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1
InChIInChI=1S/C23H28N2O5S/c1-3-30-22(27)23(17-19-7-5-4-6-8-19)13-15-25(16-14-23)31(28,29)21-11-9-20(10-12-21)24-18(2)26/h4-12H,3,13-17H2,1-2H3,(H,24,26)
InChIKeyNDXIZDUCXDNYCK-UHFFFAOYSA-N
XLogP3.22
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 12619318
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CID 22240811
ethyl 3-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 45214940
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ethyl 1-[(3-acetylphenyl)methyl]-4-benzylpiperidine-4-carboxylate
CID 26411542
ethyl 3-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate
CID 46093646
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
ethyl N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate
CID 7364113
ethyl 4-(aminomethyl)-1-(2-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 70833458
N-[4-(4-benzyl-3,5-dimethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 110657741
benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate
CID 140601029

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate (CID 26401018) is ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1.
What is the InChIKey of ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate?
The InChIKey is NDXIZDUCXDNYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-3-30-22(27)23(17-19-7-5-4-6-8-19)13-15-25(16-14-23)31(28,29)21-11-9-20(10-12-21)24-18(2)26/h4-12H,3,13-17H2,1-2H3,(H,24,26).
What are the key properties of ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate?
ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate is sourced from PubChem (CID 26401018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).