3,5-difluoro-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline

C13H18F2N2O3S — CID 107390370

IUPAC3,5-difluoro-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline
SMILESCOC1(C)CCCN(S(=O)(=O)c2c(F)cc(N)cc2F)C1
InChIInChI=1S/C13H18F2N2O3S/c1-13(20-2)4-3-5-17(8-13)21(18,19)12-10(14)6-9(16)7-11(12)15/h6-7H,3-5,8,16H2,1-2H3
InChIKeyVXOHEFOGJJLIBI-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.74
Rot. Bonds3

About 3,5-difluoro-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline

3,5-difluoro-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline (PubChem CID 107390370) has the molecular formula C13H18F2N2O3S and a molecular weight of 320.36 g/mol. Its IUPAC name is 3,5-difluoro-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3,5-difluoro-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline
PubChem CID107390370
Molecular FormulaC13H18F2N2O3S
Molecular Weight320.36 g/mol
Exact Mass320.10
IUPAC Name3,5-difluoro-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline
SMILESCOC1(C)CCCN(S(=O)(=O)c2c(F)cc(N)cc2F)C1
InChIInChI=1S/C13H18F2N2O3S/c1-13(20-2)4-3-5-17(8-13)21(18,19)12-10(14)6-9(16)7-11(12)15/h6-7H,3-5,8,16H2,1-2H3
InChIKeyVXOHEFOGJJLIBI-UHFFFAOYSA-N
XLogP1.74
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.74
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 3,5-difluoro-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 3,5-difluoro-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline (CID 107390370) is 3,5-difluoro-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 3,5-difluoro-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 3,5-difluoro-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline is COC1(C)CCCN(S(=O)(=O)c2c(F)cc(N)cc2F)C1.
What is the InChIKey of 3,5-difluoro-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline?
The InChIKey is VXOHEFOGJJLIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3S/c1-13(20-2)4-3-5-17(8-13)21(18,19)12-10(14)6-9(16)7-11(12)15/h6-7H,3-5,8,16H2,1-2H3.
What are the key properties of 3,5-difluoro-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline?
3,5-difluoro-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline has a molecular weight of 320.36 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 107390370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).