2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C21H33NO2S — CID 11175949

IUPAC2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCC(C)(CCCN1CCC2CCCCC2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H33NO2S/c1-21(2,25(23,24)20-11-4-3-5-12-20)14-8-15-22-16-13-18-9-6-7-10-19(18)17-22/h3-5,11-12,18-19H,6-10,13-17H2,1-2H3
InChIKeyZKMMUOFYONDNCU-UHFFFAOYSA-N
MW363.57 g/mol
LogP4.53
Rot. Bonds6

About 2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 11175949) has the molecular formula C21H33NO2S and a molecular weight of 363.57 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID11175949
Molecular FormulaC21H33NO2S
Molecular Weight363.57 g/mol
Exact Mass363.22
IUPAC Name2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCC(C)(CCCN1CCC2CCCCC2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H33NO2S/c1-21(2,25(23,24)20-11-4-3-5-12-20)14-8-15-22-16-13-18-9-6-7-10-19(18)17-22/h3-5,11-12,18-19H,6-10,13-17H2,1-2H3
InChIKeyZKMMUOFYONDNCU-UHFFFAOYSA-N
XLogP4.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 11175949) is 2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is CC(C)(CCCN1CCC2CCCCC2C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is ZKMMUOFYONDNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2S/c1-21(2,25(23,24)20-11-4-3-5-12-20)14-8-15-22-16-13-18-9-6-7-10-19(18)17-22/h3-5,11-12,18-19H,6-10,13-17H2,1-2H3.
What are the key properties of 2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 363.57 g/mol, XLogP of 4.53, 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]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 11175949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).