ethyl 1-(3-methylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate

C13H25N3O4S — CID 65449009

IUPACethyl 1-(3-methylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)N2CCNC(C)C2)CC1
InChIInChI=1S/C13H25N3O4S/c1-3-20-13(17)12-4-7-15(8-5-12)21(18,19)16-9-6-14-11(2)10-16/h11-12,14H,3-10H2,1-2H3
InChIKeyGFDXVWUUNZLPGD-UHFFFAOYSA-N
MW319.43 g/mol
LogP-0.20
Rot. Bonds4

About ethyl 1-(3-methylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate

ethyl 1-(3-methylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate (PubChem CID 65449009) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is ethyl 1-(3-methylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate
PubChem CID65449009
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Nameethyl 1-(3-methylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)N2CCNC(C)C2)CC1
InChIInChI=1S/C13H25N3O4S/c1-3-20-13(17)12-4-7-15(8-5-12)21(18,19)16-9-6-14-11(2)10-16/h11-12,14H,3-10H2,1-2H3
InChIKeyGFDXVWUUNZLPGD-UHFFFAOYSA-N
XLogP-0.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(3R)-3-methylpiperazin-1-yl]sulfonylpiperidine-3-carboxylate
CID 104975088
ethyl 1-(4-aminopiperidin-1-yl)sulfonylpiperidine-4-carboxylate;hydrochloride
CID 177052799
ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443
ethyl (3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylate
CID 81318780
ethyl 1-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpiperidine-3-carboxylate
CID 79031630
ethyl 1-(diethylsulfamoyl)piperidine-4-carboxylate
CID 43409802
ethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate
CID 107650934
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657
ethyl 1-(propan-2-ylsulfamoyl)piperidine-4-carboxylate
CID 60731767
ethyl 1-[azetidin-3-yl(methyl)sulfamoyl]piperidine-4-carboxylate
CID 66185024
ethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate
CID 103576447
ethyl 1-(methylcarbamoyl)piperidine-4-carboxylate
CID 13106482

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-methylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate (CID 65449009) is ethyl 1-(3-methylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-methylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)N2CCNC(C)C2)CC1.
What is the InChIKey of ethyl 1-(3-methylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate?
The InChIKey is GFDXVWUUNZLPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-3-20-13(17)12-4-7-15(8-5-12)21(18,19)16-9-6-14-11(2)10-16/h11-12,14H,3-10H2,1-2H3.
What are the key properties of ethyl 1-(3-methylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(3-methylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate has a molecular weight of 319.43 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylpiperazin-1-yl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 65449009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).