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

C20H34N2O3S — CID 66794680

IUPAC4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-cyclohexyl-N-methylbutanamide
SMILESCN(C(=O)CCCS(=O)(=O)N1CCC2CCCC=C2C1)C1CCCCC1
InChIInChI=1S/C20H34N2O3S/c1-21(19-10-3-2-4-11-19)20(23)12-7-15-26(24,25)22-14-13-17-8-5-6-9-18(17)16-22/h9,17,19H,2-8,10-16H2,1H3
InChIKeyVLIZVGLKTBTMHO-UHFFFAOYSA-N
MW382.57 g/mol
LogP3.32
Rot. Bonds6

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

4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-cyclohexyl-N-methylbutanamide (PubChem CID 66794680) has the molecular formula C20H34N2O3S and a molecular weight of 382.57 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-cyclohexyl-N-methylbutanamide.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-cyclohexyl-N-methylbutanamide
PubChem CID66794680
Molecular FormulaC20H34N2O3S
Molecular Weight382.57 g/mol
Exact Mass382.23
IUPAC Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-cyclohexyl-N-methylbutanamide
SMILESCN(C(=O)CCCS(=O)(=O)N1CCC2CCCC=C2C1)C1CCCCC1
InChIInChI=1S/C20H34N2O3S/c1-21(19-10-3-2-4-11-19)20(23)12-7-15-26(24,25)22-14-13-17-8-5-6-9-18(17)16-22/h9,17,19H,2-8,10-16H2,1H3
InChIKeyVLIZVGLKTBTMHO-UHFFFAOYSA-N
XLogP3.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one
CID 66794436
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4,4-difluoropiperidin-1-yl)butan-1-one
CID 66794759
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one
CID 66794318
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-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one
CID 66794582
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butan-1-one
CID 66794652
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)butan-1-one
CID 66794654
1-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one
CID 66794677
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one
CID 66794682
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)butan-1-one
CID 66794684
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 66794734
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(azocan-1-yl)butan-1-one
CID 66794786

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-cyclohexyl-N-methylbutanamide?
The IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-cyclohexyl-N-methylbutanamide (CID 66794680) is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-cyclohexyl-N-methylbutanamide.
What is the SMILES notation for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-cyclohexyl-N-methylbutanamide?
The canonical SMILES for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-cyclohexyl-N-methylbutanamide is CN(C(=O)CCCS(=O)(=O)N1CCC2CCCC=C2C1)C1CCCCC1.
What is the InChIKey of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-cyclohexyl-N-methylbutanamide?
The InChIKey is VLIZVGLKTBTMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3S/c1-21(19-10-3-2-4-11-19)20(23)12-7-15-26(24,25)22-14-13-17-8-5-6-9-18(17)16-22/h9,17,19H,2-8,10-16H2,1H3.
What are the key properties of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-cyclohexyl-N-methylbutanamide?
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-cyclohexyl-N-methylbutanamide has a molecular weight of 382.57 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 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-cyclohexyl-N-methylbutanamide is sourced from PubChem (CID 66794680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).