1-(3-methylcyclohexyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid

C20H30N2O6S — CID 2880192

IUPAC1-(3-methylcyclohexyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CCCC(C)C3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H28N2O2S.C2H2O4/c1-15-6-8-18(9-7-15)23(21,22)20-12-10-19(11-13-20)17-5-3-4-16(2)14-17;3-1(4)2(5)6/h6-9,16-17H,3-5,10-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHCOOPOYINTUNTG-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.04
Rot. Bonds3

About 1-(3-methylcyclohexyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid

1-(3-methylcyclohexyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid (PubChem CID 2880192) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-(3-methylcyclohexyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-(3-methylcyclohexyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
PubChem CID2880192
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Name1-(3-methylcyclohexyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CCCC(C)C3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H28N2O2S.C2H2O4/c1-15-6-8-18(9-7-15)23(21,22)20-12-10-19(11-13-20)17-5-3-4-16(2)14-17;3-1(4)2(5)6/h6-9,16-17H,3-5,10-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHCOOPOYINTUNTG-UHFFFAOYSA-N
XLogP2.04
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-Isopropyl-4-(naphthalene-2-sulfonyl)-piperazine
CID 24747454
3-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]butanoic acid
CID 3708238
1-(3-Phenyl-propyl)-4-(propane-1-sulfonyl)-piperazine
CID 647298
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(phenylsulfonyl)piperazine oxalate
CID 2878415
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylcyclohexyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The IUPAC name of 1-(3-methylcyclohexyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid (CID 2880192) is 1-(3-methylcyclohexyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-(3-methylcyclohexyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-(3-methylcyclohexyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid is Cc1ccc(S(=O)(=O)N2CCN(C3CCCC(C)C3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(3-methylcyclohexyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
The InChIKey is HCOOPOYINTUNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S.C2H2O4/c1-15-6-8-18(9-7-15)23(21,22)20-12-10-19(11-13-20)17-5-3-4-16(2)14-17;3-1(4)2(5)6/h6-9,16-17H,3-5,10-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(3-methylcyclohexyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid?
1-(3-methylcyclohexyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid has a molecular weight of 426.54 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylcyclohexyl)-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid is sourced from PubChem (CID 2880192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).