1-(benzenesulfonyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid

C19H28N2O6S — CID 2881352

IUPAC1-(benzenesulfonyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid
SMILESCC1CCCC(N2CCN(S(=O)(=O)c3ccccc3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O2S.C2H2O4/c1-15-6-5-7-16(14-15)18-10-12-19(13-11-18)22(20,21)17-8-3-2-4-9-17;3-1(4)2(5)6/h2-4,8-9,15-16H,5-7,10-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyGLUGUXLASIATPC-UHFFFAOYSA-N
MW412.51 g/mol
LogP1.73
Rot. Bonds3

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

1-(benzenesulfonyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid (PubChem CID 2881352) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid
PubChem CID2881352
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Name1-(benzenesulfonyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid
SMILESCC1CCCC(N2CCN(S(=O)(=O)c3ccccc3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O2S.C2H2O4/c1-15-6-5-7-16(14-15)18-10-12-19(13-11-18)22(20,21)17-8-3-2-4-9-17;3-1(4)2(5)6/h2-4,8-9,15-16H,5-7,10-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyGLUGUXLASIATPC-UHFFFAOYSA-N
XLogP1.73
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid (CID 2881352) is 1-(benzenesulfonyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid is CC1CCCC(N2CCN(S(=O)(=O)c3ccccc3)CC2)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-(benzenesulfonyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid?
The InChIKey is GLUGUXLASIATPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S.C2H2O4/c1-15-6-5-7-16(14-15)18-10-12-19(13-11-18)22(20,21)17-8-3-2-4-9-17;3-1(4)2(5)6/h2-4,8-9,15-16H,5-7,10-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(benzenesulfonyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid?
1-(benzenesulfonyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid has a molecular weight of 412.51 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid is sourced from PubChem (CID 2881352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).