4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline

C23H25N3O2S — CID 2052057

IUPAC4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCN(c3ccc(Cc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C23H25N3O2S/c24-21-8-12-23(13-9-21)29(27,28)26-16-14-25(15-17-26)22-10-6-20(7-11-22)18-19-4-2-1-3-5-19/h1-13H,14-18,24H2
InChIKeyNRGPPSHNWDXEQA-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.37
Rot. Bonds5

About 4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline

4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline (PubChem CID 2052057) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline
PubChem CID2052057
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCN(c3ccc(Cc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C23H25N3O2S/c24-21-8-12-23(13-9-21)29(27,28)26-16-14-25(15-17-26)22-10-6-20(7-11-22)18-19-4-2-1-3-5-19/h1-13H,14-18,24H2
InChIKeyNRGPPSHNWDXEQA-UHFFFAOYSA-N
XLogP3.37
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.37
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

4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130
1-(4-ethylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113075945
N-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline
CID 90987929
4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylaniline
CID 166075301
4-[4-(3,4-dimethylphenyl)piperazin-1-yl]sulfonylaniline
CID 2052059
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709
4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline
CID 22688881
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-phenylpiperazine
CID 1166947
4-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylaniline
CID 21314935
4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)aniline
CID 9161620
4-(4-quinolin-2-ylpiperazin-1-yl)sulfonylaniline
CID 3696036
benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate
CID 153039724

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline?
The IUPAC name of 4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline (CID 2052057) is 4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline.
What is the SMILES notation for 4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline?
The canonical SMILES for 4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline is Nc1ccc(S(=O)(=O)N2CCN(c3ccc(Cc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline?
The InChIKey is NRGPPSHNWDXEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c24-21-8-12-23(13-9-21)29(27,28)26-16-14-25(15-17-26)22-10-6-20(7-11-22)18-19-4-2-1-3-5-19/h1-13H,14-18,24H2.
What are the key properties of 4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline?
4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline has a molecular weight of 407.54 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline is sourced from PubChem (CID 2052057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).