1-(benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid

C19H28N2O6S — CID 17366240

IUPAC1-(benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(C2CCCCCC2)CC1
InChIInChI=1S/C17H26N2O2S.C2H2O4/c20-22(21,17-10-6-3-7-11-17)19-14-12-18(13-15-19)16-8-4-1-2-5-9-16;3-1(4)2(5)6/h3,6-7,10-11,16H,1-2,4-5,8-9,12-15H2;(H,3,4)(H,5,6)
InChIKeyFMTWLGXJEKHICW-UHFFFAOYSA-N
MW412.51 g/mol
LogP1.87
Rot. Bonds3

About 1-(benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid

1-(benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid (PubChem CID 17366240) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid
PubChem CID17366240
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Name1-(benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(C2CCCCCC2)CC1
InChIInChI=1S/C17H26N2O2S.C2H2O4/c20-22(21,17-10-6-3-7-11-17)19-14-12-18(13-15-19)16-8-4-1-2-5-9-16;3-1(4)2(5)6/h3,6-7,10-11,16H,1-2,4-5,8-9,12-15H2;(H,3,4)(H,5,6)
InChIKeyFMTWLGXJEKHICW-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
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-Benzenesulfonyl-4-isopropyl-piperazine
CID 2879921
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-(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-Benzenesulfonyl-4-(propane-1-sulfonyl)-piperazine
CID 9549337
1-(Benzenesulfonyl)-4-cycloheptylpiperazine
CID 717295
1-[1-(Benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid
CID 2911542
1-(Benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
CID 17366153
1-Cyclohexyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
CID 44828285
1-(4-Fluorophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
CID 90483247

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid (CID 17366240) is 1-(benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid is O=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(C2CCCCCC2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid?
The InChIKey is FMTWLGXJEKHICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S.C2H2O4/c20-22(21,17-10-6-3-7-11-17)19-14-12-18(13-15-19)16-8-4-1-2-5-9-16;3-1(4)2(5)6/h3,6-7,10-11,16H,1-2,4-5,8-9,12-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-(benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid?
1-(benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid has a molecular weight of 412.51 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid is sourced from PubChem (CID 17366240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).