4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbutanamide

C14H24N2O3S — CID 123228259

IUPAC4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbutanamide
SMILESCNC(=O)CCCS(=O)(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C14H24N2O3S/c1-15-14(17)7-4-10-20(18,19)16-9-8-12-5-2-3-6-13(12)11-16/h6,12H,2-5,7-11H2,1H3,(H,15,17)
InChIKeyXILHUHKCPVBYBK-UHFFFAOYSA-N
MW300.42 g/mol
LogP1.27
Rot. Bonds5

About 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbutanamide

4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbutanamide (PubChem CID 123228259) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbutanamide.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbutanamide
PubChem CID123228259
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbutanamide
SMILESCNC(=O)CCCS(=O)(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C14H24N2O3S/c1-15-14(17)7-4-10-20(18,19)16-9-8-12-5-2-3-6-13(12)11-16/h6,12H,2-5,7-11H2,1H3,(H,15,17)
InChIKeyXILHUHKCPVBYBK-UHFFFAOYSA-N
XLogP1.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-cyclohexen-1-yl)ethyl]-1-(methylsulfonyl)-4-piperidinecarboxamide
CID 774762
N-[2-(cyclohexen-1-yl)ethyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 3237015
N-((1-(methylsulfonyl)piperidin-4-yl)methyl)cyclohex-3-enecarboxamide
CID 71796763
N-{[1-(cyclopropanesulfonyl)piperidin-4-yl]methyl}cyclohex-3-ene-1-carboxamide
CID 71796803
N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 2974807
4-(aminosulfonyl)-N-(1-cyclohex-1-en-1-ylethyl)butanamide
CID 56754408
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3-methylpiperidin-1-yl)butan-1-one
CID 66794529
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one
CID 66794828
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-piperidin-1-ylbutan-1-one
CID 66794833
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 66794910
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 758007
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 7319795

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbutanamide?
The IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbutanamide (CID 123228259) is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbutanamide.
What is the SMILES notation for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbutanamide?
The canonical SMILES for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbutanamide is CNC(=O)CCCS(=O)(=O)N1CCC2CCCC=C2C1.
What is the InChIKey of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbutanamide?
The InChIKey is XILHUHKCPVBYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-15-14(17)7-4-10-20(18,19)16-9-8-12-5-2-3-6-13(12)11-16/h6,12H,2-5,7-11H2,1H3,(H,15,17).
What are the key properties of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbutanamide?
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbutanamide has a molecular weight of 300.42 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbutanamide is sourced from PubChem (CID 123228259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).