1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid

C18H21N3O6S — CID 90483917

IUPAC1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C16H19N3O2S.C2H2O4/c20-22(21,16-6-2-1-3-7-16)19-11-9-18(10-12-19)14-15-5-4-8-17-13-15;3-1(4)2(5)6/h1-8,13H,9-12,14H2;(H,3,4)(H,5,6)
InChIKeyMUCRJCHNXVJOOC-UHFFFAOYSA-N
MW407.45 g/mol
LogP0.74
Rot. Bonds4

About 1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid

1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid (PubChem CID 90483917) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
PubChem CID90483917
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C16H19N3O2S.C2H2O4/c20-22(21,16-6-2-1-3-7-16)19-11-9-18(10-12-19)14-15-5-4-8-17-13-15;3-1(4)2(5)6/h1-8,13H,9-12,14H2;(H,3,4)(H,5,6)
InChIKeyMUCRJCHNXVJOOC-UHFFFAOYSA-N
XLogP0.74
TPSA128.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.74
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

4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-pyridin-3-ylbenzamide
CID 43921733
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 27510115
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetic acid
CID 43521604
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine
CID 113074190
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 38506453
1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 55627851
1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 126476545
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
1-[(4-methoxyphenyl)methyl]-4-pyridin-3-ylsulfonylpiperazine
CID 51079484
1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17365974

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid (CID 90483917) is 1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid is O=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid?
The InChIKey is MUCRJCHNXVJOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S.C2H2O4/c20-22(21,16-6-2-1-3-7-16)19-11-9-18(10-12-19)14-15-5-4-8-17-13-15;3-1(4)2(5)6/h1-8,13H,9-12,14H2;(H,3,4)(H,5,6).
What are the key properties of 1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid?
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid has a molecular weight of 407.45 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid is sourced from PubChem (CID 90483917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).