2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline

C14H20BrFN2O2S — CID 116530384

IUPAC2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline
SMILESCCC1CCCN(S(=O)(=O)c2cc(N)c(Br)cc2F)CC1
InChIInChI=1S/C14H20BrFN2O2S/c1-2-10-4-3-6-18(7-5-10)21(19,20)14-9-13(17)11(15)8-12(14)16/h8-10H,2-7,17H2,1H3
InChIKeyFUFILMLYVWRMKI-UHFFFAOYSA-N
MW379.30 g/mol
LogP3.37
Rot. Bonds3

About 2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline

2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline (PubChem CID 116530384) has the molecular formula C14H20BrFN2O2S and a molecular weight of 379.30 g/mol. Its IUPAC name is 2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline
PubChem CID116530384
Molecular FormulaC14H20BrFN2O2S
Molecular Weight379.30 g/mol
Exact Mass378.04
IUPAC Name2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline
SMILESCCC1CCCN(S(=O)(=O)c2cc(N)c(Br)cc2F)CC1
InChIInChI=1S/C14H20BrFN2O2S/c1-2-10-4-3-6-18(7-5-10)21(19,20)14-9-13(17)11(15)8-12(14)16/h8-10H,2-7,17H2,1H3
InChIKeyFUFILMLYVWRMKI-UHFFFAOYSA-N
XLogP3.37
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.37
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-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 116529643
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-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline
CID 79896386
2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline
CID 116530376
4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline
CID 106492036
1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-3-amine
CID 120706061
2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
CID 116530273
2,4-difluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 63973249
1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706060
2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 107211984

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline?
The IUPAC name of 2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline (CID 116530384) is 2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline.
What is the SMILES notation for 2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline?
The canonical SMILES for 2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline is CCC1CCCN(S(=O)(=O)c2cc(N)c(Br)cc2F)CC1.
What is the InChIKey of 2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline?
The InChIKey is FUFILMLYVWRMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2S/c1-2-10-4-3-6-18(7-5-10)21(19,20)14-9-13(17)11(15)8-12(14)16/h8-10H,2-7,17H2,1H3.
What are the key properties of 2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline?
2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline has a molecular weight of 379.30 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline is sourced from PubChem (CID 116530384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).