5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline

C12H19N3O2S — CID 62992233

IUPAC5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline
SMILESCc1ccc(N2CCN(S(C)(=O)=O)CC2)c(N)c1
InChIInChI=1S/C12H19N3O2S/c1-10-3-4-12(11(13)9-10)14-5-7-15(8-6-14)18(2,16)17/h3-4,9H,5-8,13H2,1-2H3
InChIKeyOKXHFCFGEGVUKZ-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.66
Rot. Bonds2

About 5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline

5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline (PubChem CID 62992233) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline
PubChem CID62992233
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline
SMILESCc1ccc(N2CCN(S(C)(=O)=O)CC2)c(N)c1
InChIInChI=1S/C12H19N3O2S/c1-10-3-4-12(11(13)9-10)14-5-7-15(8-6-14)18(2,16)17/h3-4,9H,5-8,13H2,1-2H3
InChIKeyOKXHFCFGEGVUKZ-UHFFFAOYSA-N
XLogP0.66
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(4-methylsulfonylpiperazin-1-yl)aniline
CID 62992588
5-methyl-2-morpholin-4-ylaniline
CID 18952141
5-methyl-2-piperazin-1-ylaniline
CID 62137468
1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 110357995
1-(2,4-dimethylphenyl)-4-ethylsulfonylpiperazine
CID 23987033
1-(2-amino-4-methylphenyl)-4-methylpiperidin-4-ol
CID 81098277
1-(5-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 900483
1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine
CID 107083157
3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid
CID 53214082
N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline
CID 113080714
5-methyl-2-(3-methylpyrrolidin-1-yl)aniline
CID 61227172
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 114895756

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline?
The IUPAC name of 5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline (CID 62992233) is 5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline.
What is the SMILES notation for 5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline?
The canonical SMILES for 5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline is Cc1ccc(N2CCN(S(C)(=O)=O)CC2)c(N)c1.
What is the InChIKey of 5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline?
The InChIKey is OKXHFCFGEGVUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-10-3-4-12(11(13)9-10)14-5-7-15(8-6-14)18(2,16)17/h3-4,9H,5-8,13H2,1-2H3.
What are the key properties of 5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline?
5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline has a molecular weight of 269.37 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline is sourced from PubChem (CID 62992233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).