ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate

C21H30ClN3O5S — CID 4067349

IUPACethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1
InChIInChI=1S/C21H30ClN3O5S/c1-2-30-21(27)16-8-12-24(13-9-16)15-20(26)23-19-14-17(6-7-18(19)22)31(28,29)25-10-4-3-5-11-25/h6-7,14,16H,2-5,8-13,15H2,1H3,(H,23,26)
InChIKeyYBQJABGNKBFXCP-UHFFFAOYSA-N
MW472.01 g/mol
LogP2.73
Rot. Bonds7

About ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate

ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 4067349) has the molecular formula C21H30ClN3O5S and a molecular weight of 472.01 g/mol. Its IUPAC name is ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate
PubChem CID4067349
Molecular FormulaC21H30ClN3O5S
Molecular Weight472.01 g/mol
Exact Mass471.16
IUPAC Nameethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1
InChIInChI=1S/C21H30ClN3O5S/c1-2-30-21(27)16-8-12-24(13-9-16)15-20(26)23-19-14-17(6-7-18(19)22)31(28,29)25-10-4-3-5-11-25/h6-7,14,16H,2-5,8-13,15H2,1H3,(H,23,26)
InChIKeyYBQJABGNKBFXCP-UHFFFAOYSA-N
XLogP2.73
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate with MolForge

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Related Compounds

N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,5-dimethylpiperidin-1-yl)propanamide
CID 4334044
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(4-ethylpiperazin-1-yl)acetamide;oxalic acid
CID 16244711
1-[2-Chloro-4-(morpholine-4-sulfonyl)-phenyl]-piperidine-4-carboxylic acid propylamide
CID 3227693
2-(4-benzylpiperidin-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide
CID 3516813
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(cyclohexylamino)acetamide
CID 4464092
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 4840515
N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 4869971
2-[benzyl(ethyl)amino]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 24980322
Ethyl 1-{[4-(acetylamino)-3-chlorophenyl]sulfonyl}-4-piperidinecarboxylate
CID 2813584
[2-(2-Chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4061691
Ethyl 1-[2-({4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}amino)-2-oxoethyl]piperidine-4-carboxylate
CID 4920873
Ethyl 1-[(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]piperidine-4-carboxylate
CID 3408209

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate (CID 4067349) is ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1.
What is the InChIKey of ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is YBQJABGNKBFXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O5S/c1-2-30-21(27)16-8-12-24(13-9-16)15-20(26)23-19-14-17(6-7-18(19)22)31(28,29)25-10-4-3-5-11-25/h6-7,14,16H,2-5,8-13,15H2,1H3,(H,23,26).
What are the key properties of ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 472.01 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 4067349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).