2-methylsulfonyl-4-[(3R)-oxan-3-yl]aniline

C12H17NO3S — CID 134456000

IUPAC2-methylsulfonyl-4-[(3R)-oxan-3-yl]aniline
SMILESCS(=O)(=O)c1cc([C@H]2CCCOC2)ccc1N
InChIInChI=1S/C12H17NO3S/c1-17(14,15)12-7-9(4-5-11(12)13)10-3-2-6-16-8-10/h4-5,7,10H,2-3,6,8,13H2,1H3/t10-/m0/s1
InChIKeyALAPEYSTWCBPBZ-JTQLQIEISA-N
MW255.34 g/mol
LogP1.57
Rot. Bonds2

About 2-methylsulfonyl-4-[(3R)-oxan-3-yl]aniline

2-methylsulfonyl-4-[(3R)-oxan-3-yl]aniline (PubChem CID 134456000) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-methylsulfonyl-4-[(3R)-oxan-3-yl]aniline.

Molecular Properties

Compound Name2-methylsulfonyl-4-[(3R)-oxan-3-yl]aniline
PubChem CID134456000
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-methylsulfonyl-4-[(3R)-oxan-3-yl]aniline
SMILESCS(=O)(=O)c1cc([C@H]2CCCOC2)ccc1N
InChIInChI=1S/C12H17NO3S/c1-17(14,15)12-7-9(4-5-11(12)13)10-3-2-6-16-8-10/h4-5,7,10H,2-3,6,8,13H2,1H3/t10-/m0/s1
InChIKeyALAPEYSTWCBPBZ-JTQLQIEISA-N
XLogP1.57
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylsulfonyl-4-[(3R)-oxan-3-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-[(3R)-oxan-3-yl]aniline?
The IUPAC name of 2-methylsulfonyl-4-[(3R)-oxan-3-yl]aniline (CID 134456000) is 2-methylsulfonyl-4-[(3R)-oxan-3-yl]aniline.
What is the SMILES notation for 2-methylsulfonyl-4-[(3R)-oxan-3-yl]aniline?
The canonical SMILES for 2-methylsulfonyl-4-[(3R)-oxan-3-yl]aniline is CS(=O)(=O)c1cc([C@H]2CCCOC2)ccc1N.
What is the InChIKey of 2-methylsulfonyl-4-[(3R)-oxan-3-yl]aniline?
The InChIKey is ALAPEYSTWCBPBZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO3S/c1-17(14,15)12-7-9(4-5-11(12)13)10-3-2-6-16-8-10/h4-5,7,10H,2-3,6,8,13H2,1H3/t10-/m0/s1.
What are the key properties of 2-methylsulfonyl-4-[(3R)-oxan-3-yl]aniline?
2-methylsulfonyl-4-[(3R)-oxan-3-yl]aniline has a molecular weight of 255.34 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-[(3R)-oxan-3-yl]aniline is sourced from PubChem (CID 134456000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).