4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline

C15H23NO3S — CID 126799474

IUPAC4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline
SMILESCC(C)[C@H]1OCC[C@@H]1CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H23NO3S/c1-11(2)15-12(8-9-19-15)10-16-13-4-6-14(7-5-13)20(3,17)18/h4-7,11-12,15-16H,8-10H2,1-3H3/t12-,15-/m1/s1
InChIKeyXWKQMSSIKDZCII-IUODEOHRSA-N
MW297.42 g/mol
LogP2.56
Rot. Bonds5

About 4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline

4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline (PubChem CID 126799474) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline
PubChem CID126799474
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline
SMILESCC(C)[C@H]1OCC[C@@H]1CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H23NO3S/c1-11(2)15-12(8-9-19-15)10-16-13-4-6-14(7-5-13)20(3,17)18/h4-7,11-12,15-16H,8-10H2,1-3H3/t12-,15-/m1/s1
InChIKeyXWKQMSSIKDZCII-IUODEOHRSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline?
The IUPAC name of 4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline (CID 126799474) is 4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline.
What is the SMILES notation for 4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline?
The canonical SMILES for 4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline is CC(C)[C@H]1OCC[C@@H]1CNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline?
The InChIKey is XWKQMSSIKDZCII-IUODEOHRSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-11(2)15-12(8-9-19-15)10-16-13-4-6-14(7-5-13)20(3,17)18/h4-7,11-12,15-16H,8-10H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of 4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline?
4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline has a molecular weight of 297.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]aniline is sourced from PubChem (CID 126799474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).