2-(benzenesulfonyl)-5-piperazin-1-ylaniline;hydrochloride

C16H20ClN3O2S — CID 73353655

IUPAC2-(benzenesulfonyl)-5-piperazin-1-ylaniline;hydrochloride
SMILESCl.Nc1cc(N2CCNCC2)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H19N3O2S.ClH/c17-15-12-13(19-10-8-18-9-11-19)6-7-16(15)22(20,21)14-4-2-1-3-5-14;/h1-7,12,18H,8-11,17H2;1H
InChIKeyOSXXQTRVENAIAD-UHFFFAOYSA-N
MW353.88 g/mol
LogP1.93
Rot. Bonds3

About 2-(benzenesulfonyl)-5-piperazin-1-ylaniline;hydrochloride

2-(benzenesulfonyl)-5-piperazin-1-ylaniline;hydrochloride (PubChem CID 73353655) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-piperazin-1-ylaniline;hydrochloride.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-piperazin-1-ylaniline;hydrochloride
PubChem CID73353655
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name2-(benzenesulfonyl)-5-piperazin-1-ylaniline;hydrochloride
SMILESCl.Nc1cc(N2CCNCC2)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H19N3O2S.ClH/c17-15-12-13(19-10-8-18-9-11-19)6-7-16(15)22(20,21)14-4-2-1-3-5-14;/h1-7,12,18H,8-11,17H2;1H
InChIKeyOSXXQTRVENAIAD-UHFFFAOYSA-N
XLogP1.93
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-piperazin-1-ylaniline;hydrochloride?
The IUPAC name of 2-(benzenesulfonyl)-5-piperazin-1-ylaniline;hydrochloride (CID 73353655) is 2-(benzenesulfonyl)-5-piperazin-1-ylaniline;hydrochloride.
What is the SMILES notation for 2-(benzenesulfonyl)-5-piperazin-1-ylaniline;hydrochloride?
The canonical SMILES for 2-(benzenesulfonyl)-5-piperazin-1-ylaniline;hydrochloride is Cl.Nc1cc(N2CCNCC2)ccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-5-piperazin-1-ylaniline;hydrochloride?
The InChIKey is OSXXQTRVENAIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S.ClH/c17-15-12-13(19-10-8-18-9-11-19)6-7-16(15)22(20,21)14-4-2-1-3-5-14;/h1-7,12,18H,8-11,17H2;1H.
What are the key properties of 2-(benzenesulfonyl)-5-piperazin-1-ylaniline;hydrochloride?
2-(benzenesulfonyl)-5-piperazin-1-ylaniline;hydrochloride has a molecular weight of 353.88 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-piperazin-1-ylaniline;hydrochloride is sourced from PubChem (CID 73353655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).