ethyl 1-[2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate

C22H33N3O5S — CID 4920873

IUPACethyl 1-[2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C22H33N3O5S/c1-3-30-22(27)18-10-12-24(13-11-18)16-21(26)23-19-4-6-20(7-5-19)31(28,29)25-14-8-17(2)9-15-25/h4-7,17-18H,3,8-16H2,1-2H3,(H,23,26)
InChIKeyVURBEAMTYRWQHT-UHFFFAOYSA-N
MW451.59 g/mol
LogP2.32
Rot. Bonds7

About ethyl 1-[2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate

ethyl 1-[2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 4920873) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl 1-[2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID4920873
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Nameethyl 1-[2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C22H33N3O5S/c1-3-30-22(27)18-10-12-24(13-11-18)16-21(26)23-19-4-6-20(7-5-19)31(28,29)25-14-8-17(2)9-15-25/h4-7,17-18H,3,8-16H2,1-2H3,(H,23,26)
InChIKeyVURBEAMTYRWQHT-UHFFFAOYSA-N
XLogP2.32
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-{[4-(acetylamino)phenyl]sulfonyl}piperidine-3-carboxylate
CID 2905048
1-(4-Acetylamino-benzenesulfonyl)-piperidine-4-carboxylic acid
CID 788623
Ethyl 2-(1-{[4-(acetylamino)phenyl]sulfonyl}-3-oxo-2-piperazinyl)acetate
CID 3767273
1-[4-(Morpholine-4-sulfonyl)-phenyl]-piperidine-4-carboxylic acid isobutyl-amide
CID 648784
2-(4-Methyl-piperazin-1-yl)-N-[4-(4-methyl-piperidine-1-sulfonyl)-phenyl]-acetamide
CID 649504
Ethyl 4-oxo-4-(4-pyrrolidin-1-ylsulfonylanilino)butanoate
CID 654348
2-Azepan-1-yl-N-[4-(4-methyl-piperidine-1-sulfonyl)-phenyl]-acetamide
CID 1152679
Ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 1213439
1-(4-Acetamidophenyl)sulfonyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 1511013
N-(4-{[4-(2-morpholino-2-oxoethyl)piperazino]sulfonyl}phenyl)acetamide
CID 2815598
Ethyl 4-oxo-4-(4-piperidin-1-ylsulfonylanilino)butanoate
CID 2905301
Methyl (4-((3-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl)sulfonyl)phenyl)carbamate
CID 2936374

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate (CID 4920873) is ethyl 1-[2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is VURBEAMTYRWQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-3-30-22(27)18-10-12-24(13-11-18)16-21(26)23-19-4-6-20(7-5-19)31(28,29)25-14-8-17(2)9-15-25/h4-7,17-18H,3,8-16H2,1-2H3,(H,23,26).
What are the key properties of ethyl 1-[2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 4920873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).