(2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone

C13H16F2N2O3S — CID 166594144

IUPAC(2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC(F)(F)CC2)c(N)c1
InChIInChI=1S/C13H16F2N2O3S/c1-21(19,20)9-2-3-10(11(16)8-9)12(18)17-6-4-13(14,15)5-7-17/h2-3,8H,4-7,16H2,1H3
InChIKeyVMDUIDYKBPQAOH-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.54
Rot. Bonds2

About (2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone

(2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 166594144) has the molecular formula C13H16F2N2O3S and a molecular weight of 318.34 g/mol. Its IUPAC name is (2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID166594144
Molecular FormulaC13H16F2N2O3S
Molecular Weight318.34 g/mol
Exact Mass318.08
IUPAC Name(2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC(F)(F)CC2)c(N)c1
InChIInChI=1S/C13H16F2N2O3S/c1-21(19,20)9-2-3-10(11(16)8-9)12(18)17-6-4-13(14,15)5-7-17/h2-3,8H,4-7,16H2,1H3
InChIKeyVMDUIDYKBPQAOH-UHFFFAOYSA-N
XLogP1.54
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.54
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-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of (2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone (CID 166594144) is (2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for (2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for (2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CCC(F)(F)CC2)c(N)c1.
What is the InChIKey of (2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is VMDUIDYKBPQAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3S/c1-21(19,20)9-2-3-10(11(16)8-9)12(18)17-6-4-13(14,15)5-7-17/h2-3,8H,4-7,16H2,1H3.
What are the key properties of (2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone?
(2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 318.34 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 166594144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).