1,3-dihydroisoindol-2-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone

C21H24N2O3S — CID 648766

IUPAC1,3-dihydroisoindol-2-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3Cc4ccccc4C3)CC2)cc1
InChIInChI=1S/C21H24N2O3S/c1-16-6-8-20(9-7-16)27(25,26)23-12-10-17(11-13-23)21(24)22-14-18-4-2-3-5-19(18)15-22/h2-9,17H,10-15H2,1H3
InChIKeyIHVBXRHXGRLTQN-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.94
Rot. Bonds3

About 1,3-dihydroisoindol-2-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone

1,3-dihydroisoindol-2-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 648766) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID648766
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name1,3-dihydroisoindol-2-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3Cc4ccccc4C3)CC2)cc1
InChIInChI=1S/C21H24N2O3S/c1-16-6-8-20(9-7-16)27(25,26)23-12-10-17(11-13-23)21(24)22-14-18-4-2-3-5-19(18)15-22/h2-9,17H,10-15H2,1H3
InChIKeyIHVBXRHXGRLTQN-UHFFFAOYSA-N
XLogP2.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone (CID 648766) is 1,3-dihydroisoindol-2-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3Cc4ccccc4C3)CC2)cc1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is IHVBXRHXGRLTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-16-6-8-20(9-7-16)27(25,26)23-12-10-17(11-13-23)21(24)22-14-18-4-2-3-5-19(18)15-22/h2-9,17H,10-15H2,1H3.
What are the key properties of 1,3-dihydroisoindol-2-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
1,3-dihydroisoindol-2-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 384.50 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 648766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).