ethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate

C14H28N4O4S — CID 95313235

IUPACethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](N(C)C)C2)CC1
InChIInChI=1S/C14H28N4O4S/c1-4-22-14(19)16-8-10-17(11-9-16)23(20,21)18-7-5-6-13(12-18)15(2)3/h13H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyFFKRMGWUUOFMLL-ZDUSSCGKSA-N
MW348.47 g/mol
LogP0.03
Rot. Bonds4

About ethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate

ethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 95313235) has the molecular formula C14H28N4O4S and a molecular weight of 348.47 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
PubChem CID95313235
Molecular FormulaC14H28N4O4S
Molecular Weight348.47 g/mol
Exact Mass348.18
IUPAC Nameethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](N(C)C)C2)CC1
InChIInChI=1S/C14H28N4O4S/c1-4-22-14(19)16-8-10-17(11-9-16)23(20,21)18-7-5-6-13(12-18)15(2)3/h13H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyFFKRMGWUUOFMLL-ZDUSSCGKSA-N
XLogP0.03
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(dimethylamino)piperidine-1-carboxylate
CID 63862577
ethane;ethyl 3-(dimethylamino)pyrrolidine-1-carboxylate
CID 162757671
ethyl 4-[(3S)-3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
CID 92696231
ethyl 4-[(3S)-3-[2-(azepan-1-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
CID 92696228
ethyl (3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylate
CID 81318780
ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate
CID 110799183
ethyl 4-[3-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonylpiperazine-1-carboxylate
CID 24789953
ethyl 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 143591988
ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate
CID 55860149
ethyl 4-(dimethylamino)-3-methoxypiperidine-1-carboxylate
CID 58035265
ethyl 4-fluorosulfonylpiperidine-1-carboxylate
CID 122236020
ethyl 4-[2-[acetyl(cycloheptyl)amino]acetyl]piperazine-1-carboxylate
CID 113166314

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate (CID 95313235) is ethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](N(C)C)C2)CC1.
What is the InChIKey of ethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is FFKRMGWUUOFMLL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H28N4O4S/c1-4-22-14(19)16-8-10-17(11-9-16)23(20,21)18-7-5-6-13(12-18)15(2)3/h13H,4-12H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 348.47 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-(dimethylamino)piperidin-1-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 95313235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).