ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate

C21H30N2O5S — CID 4151785

IUPACethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1
InChIInChI=1S/C21H30N2O5S/c1-3-28-21(25)17-9-13-22(14-10-17)20(24)19-15-18(8-7-16(19)2)29(26,27)23-11-5-4-6-12-23/h7-8,15,17H,3-6,9-14H2,1-2H3
InChIKeyLMXNNYWKFASPGJ-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.58
Rot. Bonds5

About ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate

ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate (PubChem CID 4151785) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate
PubChem CID4151785
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Nameethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1
InChIInChI=1S/C21H30N2O5S/c1-3-28-21(25)17-9-13-22(14-10-17)20(24)19-15-18(8-7-16(19)2)29(26,27)23-11-5-4-6-12-23/h7-8,15,17H,3-6,9-14H2,1-2H3
InChIKeyLMXNNYWKFASPGJ-UHFFFAOYSA-N
XLogP2.58
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23882256
ethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate
CID 4096134
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 9296320
[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone
CID 8707645
ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate
CID 22518965
[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 119542099
ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
CID 95970660
1-[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]piperidine-4-carboxamide
CID 28591148
ethyl 1-[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carbonyl]piperidine-4-carboxylate
CID 50837293
ethyl 1-(2-hydroxy-5-morpholin-4-ylsulfonylbenzoyl)piperidine-3-carboxylate
CID 43853493

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate (CID 4151785) is ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1.
What is the InChIKey of ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate?
The InChIKey is LMXNNYWKFASPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-3-28-21(25)17-9-13-22(14-10-17)20(24)19-15-18(8-7-16(19)2)29(26,27)23-11-5-4-6-12-23/h7-8,15,17H,3-6,9-14H2,1-2H3.
What are the key properties of ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate?
ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 4151785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).