1-(benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid

C21H26N2O8S — CID 652054

IUPAC1-(benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2O4S.C2H2O4/c1-24-17-9-8-16(19(14-17)25-2)15-20-10-12-21(13-11-20)26(22,23)18-6-4-3-5-7-18;3-1(4)2(5)6/h3-9,14H,10-13,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIDTCMWBCXVAFTG-UHFFFAOYSA-N
MW466.51 g/mol
LogP1.37
Rot. Bonds6

About 1-(benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid

1-(benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 652054) has the molecular formula C21H26N2O8S and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID652054
Molecular FormulaC21H26N2O8S
Molecular Weight466.51 g/mol
Exact Mass466.14
IUPAC Name1-(benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2O4S.C2H2O4/c1-24-17-9-8-16(19(14-17)25-2)15-20-10-12-21(13-11-20)26(22,23)18-6-4-3-5-7-18;3-1(4)2(5)6/h3-9,14H,10-13,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIDTCMWBCXVAFTG-UHFFFAOYSA-N
XLogP1.37
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Fluoro-benzenesulfonyl)-4-(3,4,5-trimethoxy-benzyl)-piperazine
CID 654397
1-(4-Fluoro-benzenesulfonyl)-4-(2,4,5-trimethoxy-benzyl)-piperazine
CID 2902777
1-Ethanesulfonyl-4-(2-methoxy-benzyl)-piperazine
CID 646194
N-Benzyl-N-(2,4-dimethoxy-benzyl)-N',N'-dimethyl-ethane-1,2-diamine
CID 646444
1-(Benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 652055
1-(3,4-Dimethoxy-benzyl)-4-(4-fluoro-benzenesulfonyl)-piperazine
CID 653250
N-benzyl-1-(2,4-dimethoxybenzyl)-N-(2-phenylethyl)-4-piperidinamine oxalate
CID 2911518
1-Benzenesulfonyl-4-(2-methoxy-benzyl)-piperazine
CID 9549334
2,6-Dimethoxy-4-[4-(4-methoxy-benzenesulfonyl)-piperazin-1-ylmethyl]-phenol
CID 17366051
1-Benzenesulfonyl-4-(3,4,5-trimethoxy-benzyl)-piperazine
CID 17366089
1-(2,4-Dimethoxy-benzyl)-4-(4-methyl-benzyl)-piperazine
CID 17366951
1-(4-Methoxy-benzenesulfonyl)-4-(3,4,5-trimethoxy-benzyl)-piperazine
CID 24746821

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid (CID 652054) is 1-(benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid is COc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is IDTCMWBCXVAFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S.C2H2O4/c1-24-17-9-8-16(19(14-17)25-2)15-20-10-12-21(13-11-20)26(22,23)18-6-4-3-5-7-18;3-1(4)2(5)6/h3-9,14H,10-13,15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid?
1-(benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 466.51 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 652054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).