2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole

C22H28N2O2S — CID 155566829

IUPAC2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole
SMILESCCCN1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C22H28N2O2S/c1-2-12-23-13-10-18(11-14-23)19-8-9-20-16-24(17-21(20)15-19)27(25,26)22-6-4-3-5-7-22/h3-9,15,18H,2,10-14,16-17H2,1H3
InChIKeyHPEHGGUDPLECHX-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.98
Rot. Bonds5

About 2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole

2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole (PubChem CID 155566829) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole
PubChem CID155566829
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole
SMILESCCCN1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C22H28N2O2S/c1-2-12-23-13-10-18(11-14-23)19-8-9-20-16-24(17-21(20)15-19)27(25,26)22-6-4-3-5-7-22/h3-9,15,18H,2,10-14,16-17H2,1H3
InChIKeyHPEHGGUDPLECHX-UHFFFAOYSA-N
XLogP3.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-2,3-dihydroindole
CID 155566888
2-(benzenesulfonyl)-5-(1-cyclobutylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155541144
(1S,5S)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane
CID 124822891
(1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane
CID 97401608
2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82177450
4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine
CID 158119172
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
[4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid
CID 58343660
5-(1-propylpiperidin-4-yl)-1H-indole-2-carboxylic acid
CID 90097858
1-(4-cyclohexylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 60568104
3-(3-methylsulfonylphenyl)-1-propylpiperidine
CID 22283003
1-(4-cyclopentyloxyphenyl)sulfonyl-4-propylpiperazine
CID 113072653

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole?
The IUPAC name of 2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole (CID 155566829) is 2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole is CCCN1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1.
What is the InChIKey of 2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole?
The InChIKey is HPEHGGUDPLECHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-2-12-23-13-10-18(11-14-23)19-8-9-20-16-24(17-21(20)15-19)27(25,26)22-6-4-3-5-7-22/h3-9,15,18H,2,10-14,16-17H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole?
2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole has a molecular weight of 384.55 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 155566829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).