2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride

C19H24ClN3O3S — CID 119687217

IUPAC2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
SMILESCl.Nc1ccc(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3O3S.ClH/c20-18-8-6-16(7-9-18)14-19(23)21-10-12-22(13-11-21)26(24,25)15-17-4-2-1-3-5-17;/h1-9H,10-15,20H2;1H
InChIKeyBAZPHJJVLVRRLD-UHFFFAOYSA-N
MW409.94 g/mol
LogP1.91
Rot. Bonds5

About 2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride

2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 119687217) has the molecular formula C19H24ClN3O3S and a molecular weight of 409.94 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID119687217
Molecular FormulaC19H24ClN3O3S
Molecular Weight409.94 g/mol
Exact Mass409.12
IUPAC Name2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
SMILESCl.Nc1ccc(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3O3S.ClH/c20-18-8-6-16(7-9-18)14-19(23)21-10-12-22(13-11-21)26(24,25)15-17-4-2-1-3-5-17;/h1-9H,10-15,20H2;1H
InChIKeyBAZPHJJVLVRRLD-UHFFFAOYSA-N
XLogP1.91
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
2-(4-aminophenyl)-1-(4-phenylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826832
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
CID 119444703
(2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 119943877
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 119444704
1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 110364897
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone
CID 110810521
2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860765
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
1-(4-benzylsulfonylpiperazin-1-yl)-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119687257
1-(4-benzylsulfonylpiperazin-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone
CID 136523299

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride (CID 119687217) is 2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride is Cl.Nc1ccc(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is BAZPHJJVLVRRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S.ClH/c20-18-8-6-16(7-9-18)14-19(23)21-10-12-22(13-11-21)26(24,25)15-17-4-2-1-3-5-17;/h1-9H,10-15,20H2;1H.
What are the key properties of 2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride?
2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 409.94 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119687217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).