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

C19H26N2O6S — CID 17366153

IUPAC1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(CC2CC=CCC2)CC1
InChIInChI=1S/C17H24N2O2S.C2H2O4/c20-22(21,17-9-5-2-6-10-17)19-13-11-18(12-14-19)15-16-7-3-1-4-8-16;3-1(4)2(5)6/h1-3,5-6,9-10,16H,4,7-8,11-15H2;(H,3,4)(H,5,6)
InChIKeyBTROGURFWKHVAL-UHFFFAOYSA-N
MW410.49 g/mol
LogP1.50
Rot. Bonds4

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

1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid (PubChem CID 17366153) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
PubChem CID17366153
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(CC2CC=CCC2)CC1
InChIInChI=1S/C17H24N2O2S.C2H2O4/c20-22(21,17-9-5-2-6-10-17)19-13-11-18(12-14-19)15-16-7-3-1-4-8-16;3-1(4)2(5)6/h1-3,5-6,9-10,16H,4,7-8,11-15H2;(H,3,4)(H,5,6)
InChIKeyBTROGURFWKHVAL-UHFFFAOYSA-N
XLogP1.50
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342116
4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]morpholine
CID 110284722
1-(benzenesulfonyl)-4-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepane
CID 124829563
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917
1-(cyclopropylmethyl)-4-(3-methylphenyl)sulfonylpiperazine
CID 110708713
1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2881442
1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid
CID 126477281
1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid
CID 17385043
4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 61063212
2-(4-aminopiperidin-1-yl)-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119908256
(3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97401920

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid (CID 17366153) is 1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid is O=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(CC2CC=CCC2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid?
The InChIKey is BTROGURFWKHVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S.C2H2O4/c20-22(21,17-9-5-2-6-10-17)19-13-11-18(12-14-19)15-16-7-3-1-4-8-16;3-1(4)2(5)6/h1-3,5-6,9-10,16H,4,7-8,11-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid?
1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid has a molecular weight of 410.49 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid is sourced from PubChem (CID 17366153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).