4-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-3-methylaniline

C15H25N3O2S — CID 166643143

IUPAC4-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-3-methylaniline
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(N)cc2C)C[C@@H]1C
InChIInChI=1S/C15H25N3O2S/c1-4-21(19,20)18-8-7-17(10-13(18)3)11-14-5-6-15(16)9-12(14)2/h5-6,9,13H,4,7-8,10-11,16H2,1-3H3/t13-/m0/s1
InChIKeyCIIRJRQBAMSOJS-ZDUSSCGKSA-N
MW311.45 g/mol
LogP1.43
Rot. Bonds4

About 4-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-3-methylaniline

4-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-3-methylaniline (PubChem CID 166643143) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 4-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-3-methylaniline.

Molecular Properties

Compound Name4-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-3-methylaniline
PubChem CID166643143
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name4-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-3-methylaniline
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(N)cc2C)C[C@@H]1C
InChIInChI=1S/C15H25N3O2S/c1-4-21(19,20)18-8-7-17(10-13(18)3)11-14-5-6-15(16)9-12(14)2/h5-6,9,13H,4,7-8,10-11,16H2,1-3H3/t13-/m0/s1
InChIKeyCIIRJRQBAMSOJS-ZDUSSCGKSA-N
XLogP1.43
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-3-methylaniline?
The IUPAC name of 4-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-3-methylaniline (CID 166643143) is 4-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-3-methylaniline.
What is the SMILES notation for 4-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-3-methylaniline?
The canonical SMILES for 4-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-3-methylaniline is CCS(=O)(=O)N1CCN(Cc2ccc(N)cc2C)C[C@@H]1C.
What is the InChIKey of 4-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-3-methylaniline?
The InChIKey is CIIRJRQBAMSOJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-4-21(19,20)18-8-7-17(10-13(18)3)11-14-5-6-15(16)9-12(14)2/h5-6,9,13H,4,7-8,10-11,16H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-3-methylaniline?
4-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-3-methylaniline has a molecular weight of 311.45 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-3-methylaniline is sourced from PubChem (CID 166643143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).