1-ethylsulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid

C16H31N3O6S — CID 2902413

IUPAC1-ethylsulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
SMILESCCCN1CCC(N2CCN(S(=O)(=O)CC)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H29N3O2S.C2H2O4/c1-3-7-15-8-5-14(6-9-15)16-10-12-17(13-11-16)20(18,19)4-2;3-1(4)2(5)6/h14H,3-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRDSWOGOURFNGJJ-UHFFFAOYSA-N
MW393.51 g/mol
LogP-0.02
Rot. Bonds5

About 1-ethylsulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid

1-ethylsulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid (PubChem CID 2902413) has the molecular formula C16H31N3O6S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-ethylsulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
PubChem CID2902413
Molecular FormulaC16H31N3O6S
Molecular Weight393.51 g/mol
Exact Mass393.19
IUPAC Name1-ethylsulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
SMILESCCCN1CCC(N2CCN(S(=O)(=O)CC)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H29N3O2S.C2H2O4/c1-3-7-15-8-5-14(6-9-15)16-10-12-17(13-11-16)20(18,19)4-2;3-1(4)2(5)6/h14H,3-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRDSWOGOURFNGJJ-UHFFFAOYSA-N
XLogP-0.02
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1'-(Ethylsulfonyl)-4-methyl-1,4'-bipiperidine oxalate
CID 2913083
4-(4-Ethanesulfonyl-piperazin-1-yl)-piperidine-1-carboxylic acid ethyl ester
CID 644872
1-Cyclohexyl-4-methylsulfonylpiperazine;oxalic acid
CID 2880054
1-Butan-2-yl-4-propylsulfonylpiperazine;oxalic acid
CID 2900393
1-Isopropyl-4-(propylsulfonyl)piperazine oxalate
CID 2900584
1-(Methylsulfonyl)-4-(1-propyl-4-piperidinyl)piperazine oxalate
CID 45928418
1-Cyclohexyl-4-propylsulfonylpiperazine;oxalic acid
CID 90483669
1-Cyclopentyl-4-ethylsulfonylpiperazine;oxalic acid
CID 2900514
1-Ethylsulfonyl-4-propan-2-ylpiperazine;oxalic acid
CID 2901266
1-Cyclooctyl-4-propylsulfonylpiperazine;oxalic acid
CID 2902914
4-(1-Ethylsulfonylpiperidin-4-yl)morpholine;oxalic acid
CID 2910760
1'-(Ethylsulfonyl)-1,4'-bipiperidine oxalate
CID 2912928

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid?
The IUPAC name of 1-ethylsulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid (CID 2902413) is 1-ethylsulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid.
What is the SMILES notation for 1-ethylsulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid?
The canonical SMILES for 1-ethylsulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid is CCCN1CCC(N2CCN(S(=O)(=O)CC)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-ethylsulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid?
The InChIKey is RDSWOGOURFNGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S.C2H2O4/c1-3-7-15-8-5-14(6-9-15)16-10-12-17(13-11-16)20(18,19)4-2;3-1(4)2(5)6/h14H,3-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-ethylsulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid?
1-ethylsulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid has a molecular weight of 393.51 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid is sourced from PubChem (CID 2902413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).