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

C15H16N2O2S — CID 62204285

IUPAC4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)(=O)N1Cc2ccccc2C1
InChIInChI=1S/C15H16N2O2S/c1-11-8-14(16)6-7-15(11)20(18,19)17-9-12-4-2-3-5-13(12)10-17/h2-8H,9-10,16H2,1H3
InChIKeyJMZCDUGLHLJOMF-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.28
Rot. Bonds2

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

4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline (PubChem CID 62204285) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline
PubChem CID62204285
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)(=O)N1Cc2ccccc2C1
InChIInChI=1S/C15H16N2O2S/c1-11-8-14(16)6-7-15(11)20(18,19)17-9-12-4-2-3-5-13(12)10-17/h2-8H,9-10,16H2,1H3
InChIKeyJMZCDUGLHLJOMF-UHFFFAOYSA-N
XLogP2.28
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.28
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

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline
CID 28511921
3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61126173
[1-(4-amino-2-methylphenyl)sulfonylpiperidin-4-yl]methanol
CID 43258868
2-[4-(4-amino-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501290
4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline
CID 61116607
7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095885
3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline
CID 62204818
2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
CID 62205363
4-bromo-2-(1,3-dihydroisoindol-2-ylsulfonyl)aniline
CID 62205542
[1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623880
2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 898460
2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
CID 116530273

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline?
The IUPAC name of 4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline (CID 62204285) is 4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline is Cc1cc(N)ccc1S(=O)(=O)N1Cc2ccccc2C1.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline?
The InChIKey is JMZCDUGLHLJOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-11-8-14(16)6-7-15(11)20(18,19)17-9-12-4-2-3-5-13(12)10-17/h2-8H,9-10,16H2,1H3.
What are the key properties of 4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline?
4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline has a molecular weight of 288.37 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline is sourced from PubChem (CID 62204285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).