3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide

C19H24N2O3S2 — CID 16930643

IUPAC3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2
InChIInChI=1S/C19H24N2O3S2/c1-19(2,3)12-17(22)20-16-7-6-14-8-9-21(13-15(14)11-16)26(23,24)18-5-4-10-25-18/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,20,22)
InChIKeyDBJPUHURNDWAGG-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.87
Rot. Bonds4

About 3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide

3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide (PubChem CID 16930643) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
PubChem CID16930643
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC Name3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2
InChIInChI=1S/C19H24N2O3S2/c1-19(2,3)12-17(22)20-16-7-6-14-8-9-21(13-15(14)11-16)26(23,24)18-5-4-10-25-18/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,20,22)
InChIKeyDBJPUHURNDWAGG-UHFFFAOYSA-N
XLogP3.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930653
4-tert-butyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930664
3,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)butanamide
CID 7657771
2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930686
3,4-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930637
4-bromo-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930632
N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide
CID 16930651
N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)furan-2-carboxamide
CID 16930619
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68580086
3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930636
5-bromo-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)furan-2-carboxamide
CID 16930629
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-thiophen-2-ylacetamide
CID 16930865

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide?
The IUPAC name of 3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide (CID 16930643) is 3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide.
What is the SMILES notation for 3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide?
The canonical SMILES for 3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2.
What is the InChIKey of 3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide?
The InChIKey is DBJPUHURNDWAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S2/c1-19(2,3)12-17(22)20-16-7-6-14-8-9-21(13-15(14)11-16)26(23,24)18-5-4-10-25-18/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,20,22).
What are the key properties of 3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide?
3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide has a molecular weight of 392.55 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide is sourced from PubChem (CID 16930643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).