2-bromo-3-chloro-6-fluoro-5-(3-methylpiperidin-1-yl)sulfonylaniline

C12H15BrClFN2O2S — CID 103077161

IUPAC2-bromo-3-chloro-6-fluoro-5-(3-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)C1
InChIInChI=1S/C12H15BrClFN2O2S/c1-7-3-2-4-17(6-7)20(18,19)9-5-8(14)10(13)12(16)11(9)15/h5,7H,2-4,6,16H2,1H3
InChIKeyHLJSXPWRGXRKLJ-UHFFFAOYSA-N
MW385.69 g/mol
LogP3.24
Rot. Bonds2

About 2-bromo-3-chloro-6-fluoro-5-(3-methylpiperidin-1-yl)sulfonylaniline

2-bromo-3-chloro-6-fluoro-5-(3-methylpiperidin-1-yl)sulfonylaniline (PubChem CID 103077161) has the molecular formula C12H15BrClFN2O2S and a molecular weight of 385.69 g/mol. Its IUPAC name is 2-bromo-3-chloro-6-fluoro-5-(3-methylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-bromo-3-chloro-6-fluoro-5-(3-methylpiperidin-1-yl)sulfonylaniline
PubChem CID103077161
Molecular FormulaC12H15BrClFN2O2S
Molecular Weight385.69 g/mol
Exact Mass383.97
IUPAC Name2-bromo-3-chloro-6-fluoro-5-(3-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)C1
InChIInChI=1S/C12H15BrClFN2O2S/c1-7-3-2-4-17(6-7)20(18,19)9-5-8(14)10(13)12(16)11(9)15/h5,7H,2-4,6,16H2,1H3
InChIKeyHLJSXPWRGXRKLJ-UHFFFAOYSA-N
XLogP3.24
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.69
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-6-fluoro-5-(3-methylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 2-bromo-3-chloro-6-fluoro-5-(3-methylpiperidin-1-yl)sulfonylaniline (CID 103077161) is 2-bromo-3-chloro-6-fluoro-5-(3-methylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-bromo-3-chloro-6-fluoro-5-(3-methylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 2-bromo-3-chloro-6-fluoro-5-(3-methylpiperidin-1-yl)sulfonylaniline is CC1CCCN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)C1.
What is the InChIKey of 2-bromo-3-chloro-6-fluoro-5-(3-methylpiperidin-1-yl)sulfonylaniline?
The InChIKey is HLJSXPWRGXRKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClFN2O2S/c1-7-3-2-4-17(6-7)20(18,19)9-5-8(14)10(13)12(16)11(9)15/h5,7H,2-4,6,16H2,1H3.
What are the key properties of 2-bromo-3-chloro-6-fluoro-5-(3-methylpiperidin-1-yl)sulfonylaniline?
2-bromo-3-chloro-6-fluoro-5-(3-methylpiperidin-1-yl)sulfonylaniline has a molecular weight of 385.69 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-6-fluoro-5-(3-methylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 103077161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).