2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline

C13H18BrFN2O2S — CID 116530376

IUPAC2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline
SMILESCC1(C)CCCN(S(=O)(=O)c2cc(N)c(Br)cc2F)C1
InChIInChI=1S/C13H18BrFN2O2S/c1-13(2)4-3-5-17(8-13)20(18,19)12-7-11(16)9(14)6-10(12)15/h6-7H,3-5,8,16H2,1-2H3
InChIKeyLYVXUIAYPWSMNI-UHFFFAOYSA-N
MW365.27 g/mol
LogP2.98
Rot. Bonds2

About 2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline

2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline (PubChem CID 116530376) has the molecular formula C13H18BrFN2O2S and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline
PubChem CID116530376
Molecular FormulaC13H18BrFN2O2S
Molecular Weight365.27 g/mol
Exact Mass364.03
IUPAC Name2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline
SMILESCC1(C)CCCN(S(=O)(=O)c2cc(N)c(Br)cc2F)C1
InChIInChI=1S/C13H18BrFN2O2S/c1-13(2)4-3-5-17(8-13)20(18,19)12-7-11(16)9(14)6-10(12)15/h6-7H,3-5,8,16H2,1-2H3
InChIKeyLYVXUIAYPWSMNI-UHFFFAOYSA-N
XLogP2.98
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-fluoro-5-piperidin-1-ylsulfonylaniline
CID 116529299
2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline
CID 116530684
2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline
CID 116530384
2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955323
1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 116530450
3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid
CID 81457932
4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 65283511
2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 116529643
2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
CID 116530273
2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline
CID 103077581
[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777102
3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline
CID 65283466

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline?
The IUPAC name of 2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline (CID 116530376) is 2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline.
What is the SMILES notation for 2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline?
The canonical SMILES for 2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline is CC1(C)CCCN(S(=O)(=O)c2cc(N)c(Br)cc2F)C1.
What is the InChIKey of 2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline?
The InChIKey is LYVXUIAYPWSMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S/c1-13(2)4-3-5-17(8-13)20(18,19)12-7-11(16)9(14)6-10(12)15/h6-7H,3-5,8,16H2,1-2H3.
What are the key properties of 2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline?
2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline has a molecular weight of 365.27 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline is sourced from PubChem (CID 116530376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).