1-(4-methylphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid

C21H33N3O6S — CID 2901426

IUPAC1-(4-methylphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
SMILESCCCN1CCC(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H31N3O2S.C2H2O4/c1-3-10-20-11-8-18(9-12-20)21-13-15-22(16-14-21)25(23,24)19-6-4-17(2)5-7-19;3-1(4)2(5)6/h4-7,18H,3,8-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySUJMAMXWRGJJRR-UHFFFAOYSA-N
MW455.58 g/mol
LogP1.33
Rot. Bonds5

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

1-(4-methylphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid (PubChem CID 2901426) has the molecular formula C21H33N3O6S and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
PubChem CID2901426
Molecular FormulaC21H33N3O6S
Molecular Weight455.58 g/mol
Exact Mass455.21
IUPAC Name1-(4-methylphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
SMILESCCCN1CCC(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H31N3O2S.C2H2O4/c1-3-10-20-11-8-18(9-12-20)21-13-15-22(16-14-21)25(23,24)19-6-4-17(2)5-7-19;3-1(4)2(5)6/h4-7,18H,3,8-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySUJMAMXWRGJJRR-UHFFFAOYSA-N
XLogP1.33
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 51.33
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-(1-Benzyl-piperidin-4-yl)-4-(toluene-4-sulfonyl)-piperazine
CID 655237
4-[4-(Toluene-4-sulfonyl)-piperazin-1-yl]-piperidine-1-carboxylic acid ethyl ester
CID 2901541
1-Bicyclo[2.2.1]hept-2-yl-4-(toluene-4-sulfonyl)-piperazine
CID 17366248
1-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-4-(toluene-4-sulfonyl)-piperazine
CID 17366414
1-[1-(3-Chloro-4-methyl-benzenesulfonyl)-piperidin-4-yl]-4-methyl-piperazine
CID 24762026
1-(3-Phenyl-propyl)-4-(propane-1-sulfonyl)-piperazine
CID 647298
1-Benzenesulfonyl-4-(3-methyl-cyclohexyl)-piperazine
CID 2881352
1-(Sec-butyl)-4-(naphthalen-2-ylsulfonyl)piperazine oxalate
CID 2901944
1'-[(4-Fluorophenyl)sulfonyl]-4-methyl-1,4'-bipiperidine oxalate
CID 2912389
N-[1-(4-benzylpiperidin-1-yl)-2-methylpropan-2-yl]benzenesulfonamide;oxalic acid
CID 16196789
N-[1-(4-benzylpiperidin-1-yl)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide;oxalic acid
CID 16196802
1-(2,4-Dimethylphenyl)sulfonyl-4-(2-phenylethyl)piperazine;oxalic acid
CID 16251799

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid (CID 2901426) is 1-(4-methylphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid is CCCN1CCC(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid?
The InChIKey is SUJMAMXWRGJJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S.C2H2O4/c1-3-10-20-11-8-18(9-12-20)21-13-15-22(16-14-21)25(23,24)19-6-4-17(2)5-7-19;3-1(4)2(5)6/h4-7,18H,3,8-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid?
1-(4-methylphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid has a molecular weight of 455.58 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid is sourced from PubChem (CID 2901426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).