ethyl 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate

C21H30N2O5S — CID 25161536

IUPACethyl 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)C1
InChIInChI=1S/C21H30N2O5S/c1-3-28-21(25)18-8-7-11-22(15-18)20(24)17-10-9-16(2)19(14-17)29(26,27)23-12-5-4-6-13-23/h9-10,14,18H,3-8,11-13,15H2,1-2H3
InChIKeyGKGVDYNGDVSXCW-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.58
Rot. Bonds5

About ethyl 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate

ethyl 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate (PubChem CID 25161536) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is ethyl 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
PubChem CID25161536
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Nameethyl 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)C1
InChIInChI=1S/C21H30N2O5S/c1-3-28-21(25)18-8-7-11-22(15-18)20(24)17-10-9-16(2)19(14-17)29(26,27)23-12-5-4-6-13-23/h9-10,14,18H,3-8,11-13,15H2,1-2H3
InChIKeyGKGVDYNGDVSXCW-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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate (CID 25161536) is ethyl 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)C1.
What is the InChIKey of ethyl 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate?
The InChIKey is GKGVDYNGDVSXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-3-28-21(25)18-8-7-11-22(15-18)20(24)17-10-9-16(2)19(14-17)29(26,27)23-12-5-4-6-13-23/h9-10,14,18H,3-8,11-13,15H2,1-2H3.
What are the key properties of ethyl 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate?
ethyl 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-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-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 25161536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).