2-[4-(benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

C24H31NO2S — CID 11395404

IUPAC2-[4-(benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCC(C)(CCCN1CC2CCc3ccccc3C2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H31NO2S/c1-24(2,28(26,27)21-10-4-3-5-11-21)15-8-16-25-17-20-14-13-19-9-6-7-12-22(19)23(20)18-25/h3-7,9-12,20,23H,8,13-18H2,1-2H3
InChIKeyJOILMKMSFYHPQQ-UHFFFAOYSA-N
MW397.58 g/mol
LogP4.68
Rot. Bonds6

About 2-[4-(benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

2-[4-(benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 11395404) has the molecular formula C24H31NO2S and a molecular weight of 397.58 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID11395404
Molecular FormulaC24H31NO2S
Molecular Weight397.58 g/mol
Exact Mass397.21
IUPAC Name2-[4-(benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCC(C)(CCCN1CC2CCc3ccccc3C2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H31NO2S/c1-24(2,28(26,27)21-10-4-3-5-11-21)15-8-16-25-17-20-14-13-19-9-6-7-12-22(19)23(20)18-25/h3-7,9-12,20,23H,8,13-18H2,1-2H3
InChIKeyJOILMKMSFYHPQQ-UHFFFAOYSA-N
XLogP4.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of 2-[4-(benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 11395404) is 2-[4-(benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for 2-[4-(benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for 2-[4-(benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is CC(C)(CCCN1CC2CCc3ccccc3C2C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is JOILMKMSFYHPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2S/c1-24(2,28(26,27)21-10-4-3-5-11-21)15-8-16-25-17-20-14-13-19-9-6-7-12-22(19)23(20)18-25/h3-7,9-12,20,23H,8,13-18H2,1-2H3.
What are the key properties of 2-[4-(benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
2-[4-(benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole has a molecular weight of 397.58 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 11395404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).