2-bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline

C13H18BrFN2O3S — CID 102955233

IUPAC2-bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline
SMILESCOC1CN(S(=O)(=O)c2cc(N)c(Br)cc2F)CCC1C
InChIInChI=1S/C13H18BrFN2O3S/c1-8-3-4-17(7-12(8)20-2)21(18,19)13-6-11(16)9(14)5-10(13)15/h5-6,8,12H,3-4,7,16H2,1-2H3
InChIKeySYAINJOTCZKWLM-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.22
Rot. Bonds3

About 2-bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline

2-bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline (PubChem CID 102955233) has the molecular formula C13H18BrFN2O3S and a molecular weight of 381.27 g/mol. Its IUPAC name is 2-bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline
PubChem CID102955233
Molecular FormulaC13H18BrFN2O3S
Molecular Weight381.27 g/mol
Exact Mass380.02
IUPAC Name2-bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline
SMILESCOC1CN(S(=O)(=O)c2cc(N)c(Br)cc2F)CCC1C
InChIInChI=1S/C13H18BrFN2O3S/c1-8-3-4-17(7-12(8)20-2)21(18,19)13-6-11(16)9(14)5-10(13)15/h5-6,8,12H,3-4,7,16H2,1-2H3
InChIKeySYAINJOTCZKWLM-UHFFFAOYSA-N
XLogP2.22
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.22
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-bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 2-bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline (CID 102955233) is 2-bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 2-bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline is COC1CN(S(=O)(=O)c2cc(N)c(Br)cc2F)CCC1C.
What is the InChIKey of 2-bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline?
The InChIKey is SYAINJOTCZKWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3S/c1-8-3-4-17(7-12(8)20-2)21(18,19)13-6-11(16)9(14)5-10(13)15/h5-6,8,12H,3-4,7,16H2,1-2H3.
What are the key properties of 2-bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline?
2-bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline has a molecular weight of 381.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 102955233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).