1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid

C22H28N2O6S — CID 2901913

IUPAC1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
SMILESCC(CCc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2O2S.C2H2O4/c1-18(12-13-19-8-4-2-5-9-19)21-14-16-22(17-15-21)25(23,24)20-10-6-3-7-11-20;3-1(4)2(5)6/h2-11,18H,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyCMDHVXPGHIPHEL-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.17
Rot. Bonds6

About 1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid

1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid (PubChem CID 2901913) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
PubChem CID2901913
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
SMILESCC(CCc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2O2S.C2H2O4/c1-18(12-13-19-8-4-2-5-9-19)21-14-16-22(17-15-21)25(23,24)20-10-6-3-7-11-20;3-1(4)2(5)6/h2-11,18H,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyCMDHVXPGHIPHEL-UHFFFAOYSA-N
XLogP2.17
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.17
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-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
CID 2901582
1-(4-fluorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazine
CID 1151796
1-(4-methoxyphenyl)sulfonyl-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 1151854
1-(4-methoxyphenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazine
CID 1151852
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 8899881
1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid
CID 17385043
1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium
CID 6971223
(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 93476471
1-benzyl-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 1378378
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-prop-2-enylpropanamide
CID 9493919
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methylbutan-2-yl)propanamide
CID 74628799

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid (CID 2901913) is 1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid is CC(CCc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid?
The InChIKey is CMDHVXPGHIPHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S.C2H2O4/c1-18(12-13-19-8-4-2-5-9-19)21-14-16-22(17-15-21)25(23,24)20-10-6-3-7-11-20;3-1(4)2(5)6/h2-11,18H,12-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid?
1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid has a molecular weight of 448.54 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid is sourced from PubChem (CID 2901913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).