1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid

C17H26N2O6S — CID 17385043

IUPAC1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid
SMILESCCC(CC)N1CCN(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O2S.C2H2O4/c1-3-14(4-2)16-10-12-17(13-11-16)20(18,19)15-8-6-5-7-9-15;3-1(4)2(5)6/h5-9,14H,3-4,10-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOFKXTTCGWKNDMD-UHFFFAOYSA-N
MW386.47 g/mol
LogP1.34
Rot. Bonds5

About 1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid

1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid (PubChem CID 17385043) has the molecular formula C17H26N2O6S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid
PubChem CID17385043
Molecular FormulaC17H26N2O6S
Molecular Weight386.47 g/mol
Exact Mass386.15
IUPAC Name1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid
SMILESCCC(CC)N1CCN(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O2S.C2H2O4/c1-3-14(4-2)16-10-12-17(13-11-16)20(18,19)15-8-6-5-7-9-15;3-1(4)2(5)6/h5-9,14H,3-4,10-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOFKXTTCGWKNDMD-UHFFFAOYSA-N
XLogP1.34
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 51.34
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-(4-phenylbutan-2-yl)piperazine;oxalic acid
CID 2901913
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methylbutan-2-yl)propanamide
CID 74628799
1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium
CID 6948505
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 8692627
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
1-(benzenesulfonyl)-4-propylsulfonylpiperazine
CID 719624
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-prop-2-enylpropanamide
CID 9493919
1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17365974
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 8899881
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid (CID 17385043) is 1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid is CCC(CC)N1CCN(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid?
The InChIKey is OFKXTTCGWKNDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S.C2H2O4/c1-3-14(4-2)16-10-12-17(13-11-16)20(18,19)15-8-6-5-7-9-15;3-1(4)2(5)6/h5-9,14H,3-4,10-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid?
1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid has a molecular weight of 386.47 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid is sourced from PubChem (CID 17385043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).