4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline

C18H23N3O2S — CID 2052059

IUPAC4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline
SMILESCc1ccc(N2CCN(S(=O)(=O)c3ccc(N)cc3)CC2)cc1C
InChIInChI=1S/C18H23N3O2S/c1-14-3-6-17(13-15(14)2)20-9-11-21(12-10-20)24(22,23)18-7-4-16(19)5-8-18/h3-8,13H,9-12,19H2,1-2H3
InChIKeyIVESZPXBJSJYLV-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.40
Rot. Bonds3

About 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline

4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline (PubChem CID 2052059) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline
PubChem CID2052059
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline
SMILESCc1ccc(N2CCN(S(=O)(=O)c3ccc(N)cc3)CC2)cc1C
InChIInChI=1S/C18H23N3O2S/c1-14-3-6-17(13-15(14)2)20-9-11-21(12-10-20)24(22,23)18-7-4-16(19)5-8-18/h3-8,13H,9-12,19H2,1-2H3
InChIKeyIVESZPXBJSJYLV-UHFFFAOYSA-N
XLogP2.40
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 2198495
1-(3-chloro-4-methylphenyl)-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 1261021
4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylaniline
CID 166075301
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine
CID 113075565
1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451865
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
1-(3,4-dimethylphenyl)sulfonyl-4-(4-ethylphenyl)piperazine
CID 113075942
4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline
CID 21314935
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline
CID 2052057
1-(3,4-difluorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113081406
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline?
The IUPAC name of 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline (CID 2052059) is 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline.
What is the SMILES notation for 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline?
The canonical SMILES for 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline is Cc1ccc(N2CCN(S(=O)(=O)c3ccc(N)cc3)CC2)cc1C.
What is the InChIKey of 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline?
The InChIKey is IVESZPXBJSJYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-14-3-6-17(13-15(14)2)20-9-11-21(12-10-20)24(22,23)18-7-4-16(19)5-8-18/h3-8,13H,9-12,19H2,1-2H3.
What are the key properties of 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline?
4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline has a molecular weight of 345.47 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline is sourced from PubChem (CID 2052059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).