[4-(oxan-3-ylsulfonyl)phenyl]methanamine

C12H17NO3S — CID 154464885

IUPAC[4-(oxan-3-ylsulfonyl)phenyl]methanamine
SMILESNCc1ccc(S(=O)(=O)C2CCCOC2)cc1
InChIInChI=1S/C12H17NO3S/c13-8-10-3-5-11(6-4-10)17(14,15)12-2-1-7-16-9-12/h3-6,12H,1-2,7-9,13H2
InChIKeyPQBQBPDJFJTQAD-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.10
Rot. Bonds3

About [4-(oxan-3-ylsulfonyl)phenyl]methanamine

[4-(oxan-3-ylsulfonyl)phenyl]methanamine (PubChem CID 154464885) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is [4-(oxan-3-ylsulfonyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(oxan-3-ylsulfonyl)phenyl]methanamine
PubChem CID154464885
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name[4-(oxan-3-ylsulfonyl)phenyl]methanamine
SMILESNCc1ccc(S(=O)(=O)C2CCCOC2)cc1
InChIInChI=1S/C12H17NO3S/c13-8-10-3-5-11(6-4-10)17(14,15)12-2-1-7-16-9-12/h3-6,12H,1-2,7-9,13H2
InChIKeyPQBQBPDJFJTQAD-UHFFFAOYSA-N
XLogP1.10
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(oxan-3-ylsulfonyl)phenyl]methanamine?
The IUPAC name of [4-(oxan-3-ylsulfonyl)phenyl]methanamine (CID 154464885) is [4-(oxan-3-ylsulfonyl)phenyl]methanamine.
What is the SMILES notation for [4-(oxan-3-ylsulfonyl)phenyl]methanamine?
The canonical SMILES for [4-(oxan-3-ylsulfonyl)phenyl]methanamine is NCc1ccc(S(=O)(=O)C2CCCOC2)cc1.
What is the InChIKey of [4-(oxan-3-ylsulfonyl)phenyl]methanamine?
The InChIKey is PQBQBPDJFJTQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c13-8-10-3-5-11(6-4-10)17(14,15)12-2-1-7-16-9-12/h3-6,12H,1-2,7-9,13H2.
What are the key properties of [4-(oxan-3-ylsulfonyl)phenyl]methanamine?
[4-(oxan-3-ylsulfonyl)phenyl]methanamine has a molecular weight of 255.34 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxan-3-ylsulfonyl)phenyl]methanamine is sourced from PubChem (CID 154464885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).