2-methylsulfonyl-4-(oxan-4-yl)aniline

C12H17NO3S — CID 134455755

IUPAC2-methylsulfonyl-4-(oxan-4-yl)aniline
SMILESCS(=O)(=O)c1cc(C2CCOCC2)ccc1N
InChIInChI=1S/C12H17NO3S/c1-17(14,15)12-8-10(2-3-11(12)13)9-4-6-16-7-5-9/h2-3,8-9H,4-7,13H2,1H3
InChIKeyZCDWJGUQEKYPCM-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.57
Rot. Bonds2

About 2-methylsulfonyl-4-(oxan-4-yl)aniline

2-methylsulfonyl-4-(oxan-4-yl)aniline (PubChem CID 134455755) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-methylsulfonyl-4-(oxan-4-yl)aniline.

Molecular Properties

Compound Name2-methylsulfonyl-4-(oxan-4-yl)aniline
PubChem CID134455755
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-methylsulfonyl-4-(oxan-4-yl)aniline
SMILESCS(=O)(=O)c1cc(C2CCOCC2)ccc1N
InChIInChI=1S/C12H17NO3S/c1-17(14,15)12-8-10(2-3-11(12)13)9-4-6-16-7-5-9/h2-3,8-9H,4-7,13H2,1H3
InChIKeyZCDWJGUQEKYPCM-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-(oxan-4-yl)aniline?
The IUPAC name of 2-methylsulfonyl-4-(oxan-4-yl)aniline (CID 134455755) is 2-methylsulfonyl-4-(oxan-4-yl)aniline.
What is the SMILES notation for 2-methylsulfonyl-4-(oxan-4-yl)aniline?
The canonical SMILES for 2-methylsulfonyl-4-(oxan-4-yl)aniline is CS(=O)(=O)c1cc(C2CCOCC2)ccc1N.
What is the InChIKey of 2-methylsulfonyl-4-(oxan-4-yl)aniline?
The InChIKey is ZCDWJGUQEKYPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-17(14,15)12-8-10(2-3-11(12)13)9-4-6-16-7-5-9/h2-3,8-9H,4-7,13H2,1H3.
What are the key properties of 2-methylsulfonyl-4-(oxan-4-yl)aniline?
2-methylsulfonyl-4-(oxan-4-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-(oxan-4-yl)aniline is sourced from PubChem (CID 134455755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).