2-methylsulfonyl-5-piperazin-1-ylaniline

C11H17N3O2S — CID 86607660

IUPAC2-methylsulfonyl-5-piperazin-1-ylaniline
SMILESCS(=O)(=O)c1ccc(N2CCNCC2)cc1N
InChIInChI=1S/C11H17N3O2S/c1-17(15,16)11-3-2-9(8-10(11)12)14-6-4-13-5-7-14/h2-3,8,13H,4-7,12H2,1H3
InChIKeyAFENXCCQGQDZGB-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.08
Rot. Bonds2

About 2-methylsulfonyl-5-piperazin-1-ylaniline

2-methylsulfonyl-5-piperazin-1-ylaniline (PubChem CID 86607660) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-methylsulfonyl-5-piperazin-1-ylaniline.

Molecular Properties

Compound Name2-methylsulfonyl-5-piperazin-1-ylaniline
PubChem CID86607660
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-methylsulfonyl-5-piperazin-1-ylaniline
SMILESCS(=O)(=O)c1ccc(N2CCNCC2)cc1N
InChIInChI=1S/C11H17N3O2S/c1-17(15,16)11-3-2-9(8-10(11)12)14-6-4-13-5-7-14/h2-3,8,13H,4-7,12H2,1H3
InChIKeyAFENXCCQGQDZGB-UHFFFAOYSA-N
XLogP0.08
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.08
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

2-amino-4-piperazin-1-ylbenzenesulfonamide
CID 79466445
1-(3-fluoro-4-methylsulfonylphenyl)piperazine
CID 69037581
2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol
CID 53408978
4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline
CID 23103839
2-amino-N-methyl-4-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide
CID 80646515
2-methylsulfonyl-6-piperazin-1-ylaniline
CID 82002872
1-(2-amino-5-piperazin-1-ylphenyl)ethanone
CID 104612700
2-amino-N-methyl-4-(3-oxopiperazin-1-yl)benzenesulfonamide
CID 80646358
5-[(2R)-2-methylpiperidin-1-yl]-2-methylsulfonylaniline
CID 86323809
2-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide
CID 80646144
tert-butyl formate;2-methoxy-5-piperazin-1-ylaniline
CID 159836584
2-amino-N-methyl-4-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 80645856

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-5-piperazin-1-ylaniline?
The IUPAC name of 2-methylsulfonyl-5-piperazin-1-ylaniline (CID 86607660) is 2-methylsulfonyl-5-piperazin-1-ylaniline.
What is the SMILES notation for 2-methylsulfonyl-5-piperazin-1-ylaniline?
The canonical SMILES for 2-methylsulfonyl-5-piperazin-1-ylaniline is CS(=O)(=O)c1ccc(N2CCNCC2)cc1N.
What is the InChIKey of 2-methylsulfonyl-5-piperazin-1-ylaniline?
The InChIKey is AFENXCCQGQDZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-17(15,16)11-3-2-9(8-10(11)12)14-6-4-13-5-7-14/h2-3,8,13H,4-7,12H2,1H3.
What are the key properties of 2-methylsulfonyl-5-piperazin-1-ylaniline?
2-methylsulfonyl-5-piperazin-1-ylaniline has a molecular weight of 255.34 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-5-piperazin-1-ylaniline is sourced from PubChem (CID 86607660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).