5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline

C16H18N2O2S — CID 62205889

IUPAC5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline
SMILESCCc1ccc(S(=O)(=O)N2Cc3ccccc3C2)cc1N
InChIInChI=1S/C16H18N2O2S/c1-2-12-7-8-15(9-16(12)17)21(19,20)18-10-13-5-3-4-6-14(13)11-18/h3-9H,2,10-11,17H2,1H3
InChIKeyZMXYDXZKGSVMON-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.54
Rot. Bonds3

About 5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline

5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline (PubChem CID 62205889) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline.

Molecular Properties

Compound Name5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline
PubChem CID62205889
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline
SMILESCCc1ccc(S(=O)(=O)N2Cc3ccccc3C2)cc1N
InChIInChI=1S/C16H18N2O2S/c1-2-12-7-8-15(9-16(12)17)21(19,20)18-10-13-5-3-4-6-14(13)11-18/h3-9H,2,10-11,17H2,1H3
InChIKeyZMXYDXZKGSVMON-UHFFFAOYSA-N
XLogP2.54
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.54
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

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CID 112623881
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CID 63763074
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CID 43257281
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689
4-(1,3-dihydroisoindol-2-ylsulfonyl)-N-methylpyridin-2-amine
CID 62231059
4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline
CID 62204285
2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
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3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline
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CID 62205542

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline?
The IUPAC name of 5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline (CID 62205889) is 5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline.
What is the SMILES notation for 5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline?
The canonical SMILES for 5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline is CCc1ccc(S(=O)(=O)N2Cc3ccccc3C2)cc1N.
What is the InChIKey of 5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline?
The InChIKey is ZMXYDXZKGSVMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-2-12-7-8-15(9-16(12)17)21(19,20)18-10-13-5-3-4-6-14(13)11-18/h3-9H,2,10-11,17H2,1H3.
What are the key properties of 5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline?
5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline has a molecular weight of 302.40 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroisoindol-2-ylsulfonyl)-2-ethylaniline is sourced from PubChem (CID 62205889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).