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

C17H22ClN3O2S — CID 71727892

IUPAC2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline;hydrochloride
SMILESCNc1cc(N2CCNCC2)ccc1S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-18-16-13-14(20-11-9-19-10-12-20)7-8-17(16)23(21,22)15-5-3-2-4-6-15;/h2-8,13,18-19H,9-12H2,1H3;1H
InChIKeyCTALIEUWPXXZHA-UHFFFAOYSA-N
MW367.90 g/mol
LogP2.39
Rot. Bonds4

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

2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline;hydrochloride (PubChem CID 71727892) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline;hydrochloride.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline;hydrochloride
PubChem CID71727892
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC Name2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline;hydrochloride
SMILESCNc1cc(N2CCNCC2)ccc1S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-18-16-13-14(20-11-9-19-10-12-20)7-8-17(16)23(21,22)15-5-3-2-4-6-15;/h2-8,13,18-19H,9-12H2,1H3;1H
InChIKeyCTALIEUWPXXZHA-UHFFFAOYSA-N
XLogP2.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline;hydrochloride?
The IUPAC name of 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline;hydrochloride (CID 71727892) is 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline;hydrochloride.
What is the SMILES notation for 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline;hydrochloride?
The canonical SMILES for 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline;hydrochloride is CNc1cc(N2CCNCC2)ccc1S(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline;hydrochloride?
The InChIKey is CTALIEUWPXXZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S.ClH/c1-18-16-13-14(20-11-9-19-10-12-20)7-8-17(16)23(21,22)15-5-3-2-4-6-15;/h2-8,13,18-19H,9-12H2,1H3;1H.
What are the key properties of 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline;hydrochloride?
2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline;hydrochloride has a molecular weight of 367.90 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-methyl-5-piperazin-1-ylaniline;hydrochloride is sourced from PubChem (CID 71727892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).