4-(4-methylpiperazin-2-yl)-2-methylsulfonylaniline

C12H19N3O2S — CID 116998716

IUPAC4-(4-methylpiperazin-2-yl)-2-methylsulfonylaniline
SMILESCN1CCNC(c2ccc(N)c(S(C)(=O)=O)c2)C1
InChIInChI=1S/C12H19N3O2S/c1-15-6-5-14-11(8-15)9-3-4-10(13)12(7-9)18(2,16)17/h3-4,7,11,14H,5-6,8,13H2,1-2H3
InChIKeyDJNNTIMHXIMXLP-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.25
Rot. Bonds2

About 4-(4-methylpiperazin-2-yl)-2-methylsulfonylaniline

4-(4-methylpiperazin-2-yl)-2-methylsulfonylaniline (PubChem CID 116998716) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-(4-methylpiperazin-2-yl)-2-methylsulfonylaniline.

Molecular Properties

Compound Name4-(4-methylpiperazin-2-yl)-2-methylsulfonylaniline
PubChem CID116998716
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name4-(4-methylpiperazin-2-yl)-2-methylsulfonylaniline
SMILESCN1CCNC(c2ccc(N)c(S(C)(=O)=O)c2)C1
InChIInChI=1S/C12H19N3O2S/c1-15-6-5-14-11(8-15)9-3-4-10(13)12(7-9)18(2,16)17/h3-4,7,11,14H,5-6,8,13H2,1-2H3
InChIKeyDJNNTIMHXIMXLP-UHFFFAOYSA-N
XLogP0.25
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylpiperazin-2-yl)aniline
CID 66617407
3-(3,4-diethoxyphenyl)-1-methylpiperazine
CID 116989258
3-(4-methoxy-3-propan-2-ylphenyl)-1-methylpiperazine
CID 82118990
1-methyl-3-(1-methylpyrrol-3-yl)piperazine
CID 82280749
3-(6-chloro-3-pyridinyl)-1-methylpiperazine
CID 131537539
8-(4-methylpiperazin-2-yl)-5H-pyrido[4,3-b]indole
CID 116985884
6-(4-methylpiperazin-2-yl)-2,3,4,9-tetrahydro-1H-carbazole
CID 116996596
3-[4-[cyclopropyl(difluoro)methyl]phenyl]-1-methylpiperazine
CID 116992387
2-(4-methylpiperazin-2-yl)phenol
CID 83445266
(3R)-1-methyl-3-phenyl-1,4-diazepane
CID 94983002
1-methyl-3-(2,4,6-trimethylphenyl)piperazine
CID 82114107
2-methylsulfonyl-5-piperidin-2-ylphenol
CID 117391593

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-2-yl)-2-methylsulfonylaniline?
The IUPAC name of 4-(4-methylpiperazin-2-yl)-2-methylsulfonylaniline (CID 116998716) is 4-(4-methylpiperazin-2-yl)-2-methylsulfonylaniline.
What is the SMILES notation for 4-(4-methylpiperazin-2-yl)-2-methylsulfonylaniline?
The canonical SMILES for 4-(4-methylpiperazin-2-yl)-2-methylsulfonylaniline is CN1CCNC(c2ccc(N)c(S(C)(=O)=O)c2)C1.
What is the InChIKey of 4-(4-methylpiperazin-2-yl)-2-methylsulfonylaniline?
The InChIKey is DJNNTIMHXIMXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-15-6-5-14-11(8-15)9-3-4-10(13)12(7-9)18(2,16)17/h3-4,7,11,14H,5-6,8,13H2,1-2H3.
What are the key properties of 4-(4-methylpiperazin-2-yl)-2-methylsulfonylaniline?
4-(4-methylpiperazin-2-yl)-2-methylsulfonylaniline has a molecular weight of 269.37 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-2-yl)-2-methylsulfonylaniline is sourced from PubChem (CID 116998716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).