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

C14H13FN2O2S — CID 62205363

IUPAC2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)(=O)N1Cc2ccccc2C1
InChIInChI=1S/C14H13FN2O2S/c15-12-5-6-13(16)14(7-12)20(18,19)17-8-10-3-1-2-4-11(10)9-17/h1-7H,8-9,16H2
InChIKeyUIBHQWRTTYOAQJ-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.11
Rot. Bonds2

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

2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline (PubChem CID 62205363) has the molecular formula C14H13FN2O2S and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
PubChem CID62205363
Molecular FormulaC14H13FN2O2S
Molecular Weight292.34 g/mol
Exact Mass292.07
IUPAC Name2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)(=O)N1Cc2ccccc2C1
InChIInChI=1S/C14H13FN2O2S/c15-12-5-6-13(16)14(7-12)20(18,19)17-8-10-3-1-2-4-11(10)9-17/h1-7H,8-9,16H2
InChIKeyUIBHQWRTTYOAQJ-UHFFFAOYSA-N
XLogP2.11
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.11
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

4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline
CID 62205542
2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
CID 116530273
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline
CID 60986308
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline
CID 93398177
4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542775
(3R)-1-(2-amino-5-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 94895330
4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline
CID 62204285
1-(2-amino-5-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677579
3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline
CID 156859799
3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline
CID 62204818
5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline
CID 62205889
2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylaniline
CID 129451972

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline?
The IUPAC name of 2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline (CID 62205363) is 2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline is Nc1ccc(F)cc1S(=O)(=O)N1Cc2ccccc2C1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline?
The InChIKey is UIBHQWRTTYOAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c15-12-5-6-13(16)14(7-12)20(18,19)17-8-10-3-1-2-4-11(10)9-17/h1-7H,8-9,16H2.
What are the key properties of 2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline?
2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline has a molecular weight of 292.34 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline is sourced from PubChem (CID 62205363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).