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

C14H12BrFN2O2S — CID 116530273

IUPAC2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
SMILESNc1cc(S(=O)(=O)N2Cc3ccccc3C2)c(F)cc1Br
InChIInChI=1S/C14H12BrFN2O2S/c15-11-5-12(16)14(6-13(11)17)21(19,20)18-7-9-3-1-2-4-10(9)8-18/h1-6H,7-8,17H2
InChIKeyPUPKUOAIWARVEJ-UHFFFAOYSA-N
MW371.23 g/mol
LogP2.87
Rot. Bonds2

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

2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline (PubChem CID 116530273) has the molecular formula C14H12BrFN2O2S and a molecular weight of 371.23 g/mol. Its IUPAC name is 2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
PubChem CID116530273
Molecular FormulaC14H12BrFN2O2S
Molecular Weight371.23 g/mol
Exact Mass369.98
IUPAC Name2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
SMILESNc1cc(S(=O)(=O)N2Cc3ccccc3C2)c(F)cc1Br
InChIInChI=1S/C14H12BrFN2O2S/c15-11-5-12(16)14(6-13(11)17)21(19,20)18-7-9-3-1-2-4-10(9)8-18/h1-6H,7-8,17H2
InChIKeyPUPKUOAIWARVEJ-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline?
The IUPAC name of 2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline (CID 116530273) is 2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline.
What is the SMILES notation for 2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline?
The canonical SMILES for 2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline is Nc1cc(S(=O)(=O)N2Cc3ccccc3C2)c(F)cc1Br.
What is the InChIKey of 2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline?
The InChIKey is PUPKUOAIWARVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2S/c15-11-5-12(16)14(6-13(11)17)21(19,20)18-7-9-3-1-2-4-10(9)8-18/h1-6H,7-8,17H2.
What are the key properties of 2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline?
2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline has a molecular weight of 371.23 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline is sourced from PubChem (CID 116530273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).