(3-methylsulfonylphenyl)-(oxan-3-yl)methanamine

C13H19NO3S — CID 107139201

IUPAC(3-methylsulfonylphenyl)-(oxan-3-yl)methanamine
SMILESCS(=O)(=O)c1cccc(C(N)C2CCCOC2)c1
InChIInChI=1S/C13H19NO3S/c1-18(15,16)12-6-2-4-10(8-12)13(14)11-5-3-7-17-9-11/h2,4,6,8,11,13H,3,5,7,9,14H2,1H3
InChIKeyLEFBTBOOOWFANU-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.52
Rot. Bonds3

About (3-methylsulfonylphenyl)-(oxan-3-yl)methanamine

(3-methylsulfonylphenyl)-(oxan-3-yl)methanamine (PubChem CID 107139201) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (3-methylsulfonylphenyl)-(oxan-3-yl)methanamine.

Molecular Properties

Compound Name(3-methylsulfonylphenyl)-(oxan-3-yl)methanamine
PubChem CID107139201
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(3-methylsulfonylphenyl)-(oxan-3-yl)methanamine
SMILESCS(=O)(=O)c1cccc(C(N)C2CCCOC2)c1
InChIInChI=1S/C13H19NO3S/c1-18(15,16)12-6-2-4-10(8-12)13(14)11-5-3-7-17-9-11/h2,4,6,8,11,13H,3,5,7,9,14H2,1H3
InChIKeyLEFBTBOOOWFANU-UHFFFAOYSA-N
XLogP1.52
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethylcyclohexyl)-(3-methylsulfonylphenyl)methanamine
CID 104988816
3-(1-aminoethyl)-N-(oxan-3-yl)benzenesulfonamide
CID 55190032
(3-methylphenyl)-(oxolan-3-yl)methanamine
CID 63564750
2-cyclopentyl-1-(3-methylsulfonylphenyl)ethanamine
CID 115847281
(3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine
CID 107139205
oxan-3-yl-(3,4,5-trimethoxyphenyl)methanamine
CID 107139267
(3,5-dibromophenyl)-(oxan-3-yl)methanamine
CID 107978057
(3-aminophenyl)-(oxan-3-yl)methanol
CID 107136268
(4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine
CID 107996101
(R)-cyclobutyl-(4-methylsulfonylphenyl)methanamine
CID 96674488
3-(1-aminoethyl)-N-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63706048
(3-fluoro-5-methylphenyl)-(oxan-3-yl)methanamine
CID 79703753

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylphenyl)-(oxan-3-yl)methanamine?
The IUPAC name of (3-methylsulfonylphenyl)-(oxan-3-yl)methanamine (CID 107139201) is (3-methylsulfonylphenyl)-(oxan-3-yl)methanamine.
What is the SMILES notation for (3-methylsulfonylphenyl)-(oxan-3-yl)methanamine?
The canonical SMILES for (3-methylsulfonylphenyl)-(oxan-3-yl)methanamine is CS(=O)(=O)c1cccc(C(N)C2CCCOC2)c1.
What is the InChIKey of (3-methylsulfonylphenyl)-(oxan-3-yl)methanamine?
The InChIKey is LEFBTBOOOWFANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-18(15,16)12-6-2-4-10(8-12)13(14)11-5-3-7-17-9-11/h2,4,6,8,11,13H,3,5,7,9,14H2,1H3.
What are the key properties of (3-methylsulfonylphenyl)-(oxan-3-yl)methanamine?
(3-methylsulfonylphenyl)-(oxan-3-yl)methanamine has a molecular weight of 269.37 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylphenyl)-(oxan-3-yl)methanamine is sourced from PubChem (CID 107139201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).