1-[1-(benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid

C18H27N3O6S — CID 2911542

IUPAC1-[1-(benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid
SMILESCN1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H25N3O2S.C2H2O4/c1-17-11-13-18(14-12-17)15-7-9-19(10-8-15)22(20,21)16-5-3-2-4-6-16;3-1(4)2(5)6/h2-6,15H,7-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyIYGQXMDRGHDGTG-UHFFFAOYSA-N
MW413.50 g/mol
LogP0.24
Rot. Bonds3

About 1-[1-(benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid

1-[1-(benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid (PubChem CID 2911542) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid
PubChem CID2911542
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Name1-[1-(benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid
SMILESCN1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H25N3O2S.C2H2O4/c1-17-11-13-18(14-12-17)15-7-9-19(10-8-15)22(20,21)16-5-3-2-4-6-16;3-1(4)2(5)6/h2-6,15H,7-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyIYGQXMDRGHDGTG-UHFFFAOYSA-N
XLogP0.24
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.24
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-Benzenesulfonyl-4-isopropyl-piperazine
CID 2879921
4-[4-(Toluene-4-sulfonyl)-piperazin-1-yl]-piperidine-1-carboxylic acid ethyl ester
CID 2901541
1-{1-[(4-Fluorophenyl)sulfonyl]-4-piperidinyl}azepane oxalate
CID 2911963
1-[(4-Fluorophenyl)sulfonyl]-4-pyrrolidin-1-ylpiperidine
CID 2913199
1-Benzenesulfonyl-4-ethanesulfonyl-piperazine
CID 9549335
1-Benzenesulfonyl-4-(3-methyl-cyclohexyl)-piperazine
CID 2881352
4-{1-[(4-Fluorophenyl)sulfonyl]-4-piperidinyl}-2,6-dimethylmorpholine oxalate
CID 2911606
1'-[(4-Fluorophenyl)sulfonyl]-4-methyl-1,4'-bipiperidine oxalate
CID 2912389
1-Benzenesulfonyl-4-(propane-1-sulfonyl)-piperazine
CID 9549337
Ethyl 4-(4-(phenylsulfonyl)piperazin-1-yl)piperidine-1-carboxylate
CID 1151828
1-(Benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
CID 17366153
1-(Benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid
CID 17366240

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid?
The IUPAC name of 1-[1-(benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid (CID 2911542) is 1-[1-(benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid.
What is the SMILES notation for 1-[1-(benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid?
The canonical SMILES for 1-[1-(benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid is CN1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[1-(benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid?
The InChIKey is IYGQXMDRGHDGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S.C2H2O4/c1-17-11-13-18(14-12-17)15-7-9-19(10-8-15)22(20,21)16-5-3-2-4-6-16;3-1(4)2(5)6/h2-6,15H,7-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[1-(benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid?
1-[1-(benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid has a molecular weight of 413.50 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid is sourced from PubChem (CID 2911542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).