2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline

C14H12BrFN2O2S — CID 116529391

IUPAC2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline
SMILESNc1cc(S(=O)(=O)N2CCc3ccccc32)c(F)cc1Br
InChIInChI=1S/C14H12BrFN2O2S/c15-10-7-11(16)14(8-12(10)17)21(19,20)18-6-5-9-3-1-2-4-13(9)18/h1-4,7-8H,5-6,17H2
InChIKeyGKMJJLWBNMXPLX-UHFFFAOYSA-N
MW371.23 g/mol
LogP2.92
Rot. Bonds2

About 2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline

2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline (PubChem CID 116529391) has the molecular formula C14H12BrFN2O2S and a molecular weight of 371.23 g/mol. Its IUPAC name is 2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline
PubChem CID116529391
Molecular FormulaC14H12BrFN2O2S
Molecular Weight371.23 g/mol
Exact Mass369.98
IUPAC Name2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline
SMILESNc1cc(S(=O)(=O)N2CCc3ccccc32)c(F)cc1Br
InChIInChI=1S/C14H12BrFN2O2S/c15-10-7-11(16)14(8-12(10)17)21(19,20)18-6-5-9-3-1-2-4-13(9)18/h1-4,7-8H,5-6,17H2
InChIKeyGKMJJLWBNMXPLX-UHFFFAOYSA-N
XLogP2.92
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 52.92
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-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
CID 116530273
3-bromo-4-fluorobenzenesulfonyl chloride;1-(3-bromo-4-fluorophenyl)sulfonyl-2,3-dihydroindole
CID 158330118
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-fluoroaniline
CID 82845024
1-(5-bromo-2-methoxyphenyl)sulfonyl-2,3-dihydroindole
CID 3779020
4-(2,3-dihydroindol-1-ylsulfonyl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 28796047
1-(2,3,4-trichlorophenyl)sulfonyl-2,3-dihydroindole
CID 50876146
5-bromo-3-(2,3-dihydroindol-1-ylsulfonyl)-N-methylpyridin-2-amine
CID 62142967
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-fluorobenzoate
CID 9160527
1-(3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 5010201
2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 116529643
3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid
CID 9235357
2,3-dihydroindol-1-yl(trifluoro)-λ4-sulfane
CID 20650007

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline?
The IUPAC name of 2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline (CID 116529391) is 2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline.
What is the SMILES notation for 2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline?
The canonical SMILES for 2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline is Nc1cc(S(=O)(=O)N2CCc3ccccc32)c(F)cc1Br.
What is the InChIKey of 2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline?
The InChIKey is GKMJJLWBNMXPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2S/c15-10-7-11(16)14(8-12(10)17)21(19,20)18-6-5-9-3-1-2-4-13(9)18/h1-4,7-8H,5-6,17H2.
What are the key properties of 2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline?
2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline has a molecular weight of 371.23 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline is sourced from PubChem (CID 116529391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).