1-benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpiperazine

C21H28N2O3S — CID 110657887

IUPAC1-benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpiperazine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C21H28N2O3S/c1-16-12-20(26-4)21(13-17(16)2)27(24,25)23-11-10-22(18(3)14-23)15-19-8-6-5-7-9-19/h5-9,12-13,18H,10-11,14-15H2,1-4H3
InChIKeyHRIBXPVYHLWAQH-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.21
Rot. Bonds5

About 1-benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpiperazine

1-benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpiperazine (PubChem CID 110657887) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 1-benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpiperazine.

Molecular Properties

Compound Name1-benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpiperazine
PubChem CID110657887
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name1-benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpiperazine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C21H28N2O3S/c1-16-12-20(26-4)21(13-17(16)2)27(24,25)23-11-10-22(18(3)14-23)15-19-8-6-5-7-9-19/h5-9,12-13,18H,10-11,14-15H2,1-4H3
InChIKeyHRIBXPVYHLWAQH-UHFFFAOYSA-N
XLogP3.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-2-methyl-4-(2-methylphenyl)sulfonylpiperazine
CID 110657924
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 43845453
4-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-3-methoxyaniline
CID 63604874
4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1-methyl-2-phenylpiperazine
CID 110418562
1,4-bis[(4-chloro-2,5-dimethoxyphenyl)sulfonyl]-2-methylpiperazine
CID 44787244
1-benzyl-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
CID 6499746
(4-benzyl-3-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110657793
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
(3R,5R)-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 7314523
1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 11841663
1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110657914
1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine
CID 27658453

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpiperazine?
The IUPAC name of 1-benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpiperazine (CID 110657887) is 1-benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpiperazine.
What is the SMILES notation for 1-benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpiperazine?
The canonical SMILES for 1-benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpiperazine is COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpiperazine?
The InChIKey is HRIBXPVYHLWAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-16-12-20(26-4)21(13-17(16)2)27(24,25)23-11-10-22(18(3)14-23)15-19-8-6-5-7-9-19/h5-9,12-13,18H,10-11,14-15H2,1-4H3.
What are the key properties of 1-benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpiperazine?
1-benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpiperazine has a molecular weight of 388.53 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpiperazine is sourced from PubChem (CID 110657887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).