5-(3-chloropropyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole

C18H20ClNO2S — CID 102101095

IUPAC5-(3-chloropropyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc(CCCCl)cc3C2)cc1
InChIInChI=1S/C18H20ClNO2S/c1-14-4-8-18(9-5-14)23(21,22)20-12-16-7-6-15(3-2-10-19)11-17(16)13-20/h4-9,11H,2-3,10,12-13H2,1H3
InChIKeyXWALVNAHPONZOF-UHFFFAOYSA-N
MW349.88 g/mol
LogP3.87
Rot. Bonds5

About 5-(3-chloropropyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole

5-(3-chloropropyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (PubChem CID 102101095) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 5-(3-chloropropyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-(3-chloropropyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
PubChem CID102101095
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name5-(3-chloropropyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc(CCCCl)cc3C2)cc1
InChIInChI=1S/C18H20ClNO2S/c1-14-4-8-18(9-5-14)23(21,22)20-12-16-7-6-15(3-2-10-19)11-17(16)13-20/h4-9,11H,2-3,10,12-13H2,1H3
InChIKeyXWALVNAHPONZOF-UHFFFAOYSA-N
XLogP3.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The IUPAC name of 5-(3-chloropropyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (CID 102101095) is 5-(3-chloropropyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.
What is the SMILES notation for 5-(3-chloropropyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The canonical SMILES for 5-(3-chloropropyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is Cc1ccc(S(=O)(=O)N2Cc3ccc(CCCCl)cc3C2)cc1.
What is the InChIKey of 5-(3-chloropropyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The InChIKey is XWALVNAHPONZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-14-4-8-18(9-5-14)23(21,22)20-12-16-7-6-15(3-2-10-19)11-17(16)13-20/h4-9,11H,2-3,10,12-13H2,1H3.
What are the key properties of 5-(3-chloropropyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
5-(3-chloropropyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole has a molecular weight of 349.88 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is sourced from PubChem (CID 102101095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).