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

C18H22ClN3O3S — CID 119943877

IUPAC(2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride
SMILESCl.Nc1ccccc1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H21N3O3S.ClH/c19-17-9-5-4-8-16(17)18(22)20-10-12-21(13-11-20)25(23,24)14-15-6-2-1-3-7-15;/h1-9H,10-14,19H2;1H
InChIKeyQEUYZNGSKXILIJ-UHFFFAOYSA-N
MW395.91 g/mol
LogP1.98
Rot. Bonds4

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

(2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119943877) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is (2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119943877
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name(2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride
SMILESCl.Nc1ccccc1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H21N3O3S.ClH/c19-17-9-5-4-8-16(17)18(22)20-10-12-21(13-11-20)25(23,24)14-15-6-2-1-3-7-15;/h1-9H,10-14,19H2;1H
InChIKeyQEUYZNGSKXILIJ-UHFFFAOYSA-N
XLogP1.98
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 119687217
5-(4-benzylsulfonylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684796
[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110365411
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110805281
N-[2-(4-benzylsulfonylpiperazine-1-carbonyl)phenyl]thiophene-3-carboxamide
CID 55522105
(4-benzylsulfonylpiperazin-1-yl)-(4,5-dichloro-6-methyl-3-pyridinyl)methanone
CID 71914403
(4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
CID 9298842
3-(4-benzylsulfonylpiperazine-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 9299103
(4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 27757367
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9226953

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride (CID 119943877) is (2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride is Cl.Nc1ccccc1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is QEUYZNGSKXILIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S.ClH/c19-17-9-5-4-8-16(17)18(22)20-10-12-21(13-11-20)25(23,24)14-15-6-2-1-3-7-15;/h1-9H,10-14,19H2;1H.
What are the key properties of (2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride?
(2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 395.91 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119943877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).