1-benzylsulfonyl-4-(4-methoxyphenyl)piperazine

C18H22N2O3S — CID 895241

IUPAC1-benzylsulfonyl-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H22N2O3S/c1-23-18-9-7-17(8-10-18)19-11-13-20(14-12-19)24(21,22)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyXEYPZTXTFIEEAG-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.35
Rot. Bonds5

About 1-benzylsulfonyl-4-(4-methoxyphenyl)piperazine

1-benzylsulfonyl-4-(4-methoxyphenyl)piperazine (PubChem CID 895241) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-(4-methoxyphenyl)piperazine
PubChem CID895241
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-benzylsulfonyl-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H22N2O3S/c1-23-18-9-7-17(8-10-18)19-11-13-20(14-12-19)24(21,22)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyXEYPZTXTFIEEAG-UHFFFAOYSA-N
XLogP2.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-(Diethylamino)benzyl)-4-methoxy-N-(p-tolyl)benzenesulfonamide
CID 71584280
rel-N-[4-Methoxy-3-[[[(2R,3R)-2-phenyl-3-piperidinyl]amino]methyl]phenyl]-N-methyl-methanesulfonamide
CID 10363809
5-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2-methylbenzenesulfonamide
CID 10505579
Methyl 4-[(4-phenyl-1-piperazinyl)sulfonyl]phenyl ether
CID 756017
1-[(4-Tert-butylphenyl)sulfonyl]-4-(4-methoxyphenyl)piperazine
CID 3860166
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-methylbenzenesulfonamide
CID 398712
N-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 754097
1-(2,3-Dimethylphenyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1147613
N-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-N-(2-phenylethyl)methanesulfonamide
CID 1021970
(E)-N-hydroxy-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 10194570
N-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-propyl}-4-methyl-benzenesulfonamide
CID 11327137
4-Methoxy-N-{3-[4-(m-trifluoromethylphenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
CID 42635027

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-benzylsulfonyl-4-(4-methoxyphenyl)piperazine (CID 895241) is 1-benzylsulfonyl-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzylsulfonyl-4-(4-methoxyphenyl)piperazine?
The InChIKey is XEYPZTXTFIEEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-23-18-9-7-17(8-10-18)19-11-13-20(14-12-19)24(21,22)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3.
What are the key properties of 1-benzylsulfonyl-4-(4-methoxyphenyl)piperazine?
1-benzylsulfonyl-4-(4-methoxyphenyl)piperazine has a molecular weight of 346.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 895241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).