N-isoquinolin-1-yl-4-(4-methoxyphenyl)sulfinyl-N-methylbutanamide

C21H22N2O3S — CID 66679385

IUPACN-isoquinolin-1-yl-4-(4-methoxyphenyl)sulfinyl-N-methylbutanamide
SMILESCOc1ccc(S(=O)CCCC(=O)N(C)c2nccc3ccccc23)cc1
InChIInChI=1S/C21H22N2O3S/c1-23(21-19-7-4-3-6-16(19)13-14-22-21)20(24)8-5-15-27(25)18-11-9-17(26-2)10-12-18/h3-4,6-7,9-14H,5,8,15H2,1-2H3
InChIKeyDRNZQPREMMDBIA-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.79
Rot. Bonds7

About N-isoquinolin-1-yl-4-(4-methoxyphenyl)sulfinyl-N-methylbutanamide

N-isoquinolin-1-yl-4-(4-methoxyphenyl)sulfinyl-N-methylbutanamide (PubChem CID 66679385) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-isoquinolin-1-yl-4-(4-methoxyphenyl)sulfinyl-N-methylbutanamide.

Molecular Properties

Compound NameN-isoquinolin-1-yl-4-(4-methoxyphenyl)sulfinyl-N-methylbutanamide
PubChem CID66679385
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-isoquinolin-1-yl-4-(4-methoxyphenyl)sulfinyl-N-methylbutanamide
SMILESCOc1ccc(S(=O)CCCC(=O)N(C)c2nccc3ccccc23)cc1
InChIInChI=1S/C21H22N2O3S/c1-23(21-19-7-4-3-6-16(19)13-14-22-21)20(24)8-5-15-27(25)18-11-9-17(26-2)10-12-18/h3-4,6-7,9-14H,5,8,15H2,1-2H3
InChIKeyDRNZQPREMMDBIA-UHFFFAOYSA-N
XLogP3.79
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-methoxyisoquinolin-1-yl)-N,3,3-trimethylbutanamide
CID 142430525
hydroxylamine;7-[(S)-(4-methoxyphenyl)sulfinyl]heptanoic acid
CID 70154736
2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline
CID 61302811
isoquinolin-1-yl-(4-methoxyphenyl)methanone
CID 693112
N,N-dimethylisoquinolin-1-amine
CID 10313317
5-(4-methoxyphenyl)-N-methyl-5-oxo-N-phenylpentanamide
CID 110298230
3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid
CID 106536063
4-hydroxy-N-(4-methoxyphenyl)-N-methylbutanamide
CID 79191908
N-(3-fluoro-2-pyridinyl)-2-(7-methoxynaphthalen-1-yl)-N-methylacetamide
CID 84589890
2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid
CID 106536110
ethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate
CID 106541958
2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid
CID 64929572

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-1-yl-4-(4-methoxyphenyl)sulfinyl-N-methylbutanamide?
The IUPAC name of N-isoquinolin-1-yl-4-(4-methoxyphenyl)sulfinyl-N-methylbutanamide (CID 66679385) is N-isoquinolin-1-yl-4-(4-methoxyphenyl)sulfinyl-N-methylbutanamide.
What is the SMILES notation for N-isoquinolin-1-yl-4-(4-methoxyphenyl)sulfinyl-N-methylbutanamide?
The canonical SMILES for N-isoquinolin-1-yl-4-(4-methoxyphenyl)sulfinyl-N-methylbutanamide is COc1ccc(S(=O)CCCC(=O)N(C)c2nccc3ccccc23)cc1.
What is the InChIKey of N-isoquinolin-1-yl-4-(4-methoxyphenyl)sulfinyl-N-methylbutanamide?
The InChIKey is DRNZQPREMMDBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-23(21-19-7-4-3-6-16(19)13-14-22-21)20(24)8-5-15-27(25)18-11-9-17(26-2)10-12-18/h3-4,6-7,9-14H,5,8,15H2,1-2H3.
What are the key properties of N-isoquinolin-1-yl-4-(4-methoxyphenyl)sulfinyl-N-methylbutanamide?
N-isoquinolin-1-yl-4-(4-methoxyphenyl)sulfinyl-N-methylbutanamide has a molecular weight of 382.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-1-yl-4-(4-methoxyphenyl)sulfinyl-N-methylbutanamide is sourced from PubChem (CID 66679385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).