N-[5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)cyclohexa-1,5-dien-3-yn-1-yl]methanesulfonamide

C17H18N2O3S — CID 122633730

IUPACN-[5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)cyclohexa-1,5-dien-3-yn-1-yl]methanesulfonamide
SMILESCn1cc(-c2c#ccc(NS(C)(=O)=O)c2)c2c(c1=O)CCCC2
InChIInChI=1S/C17H18N2O3S/c1-19-11-16(14-8-3-4-9-15(14)17(19)20)12-6-5-7-13(10-12)18-23(2,21)22/h7,10-11,18H,3-4,8-9H2,1-2H3
InChIKeySJNVSMMGFCLTMA-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.90
Rot. Bonds3

About N-[5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)cyclohexa-1,5-dien-3-yn-1-yl]methanesulfonamide

N-[5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)cyclohexa-1,5-dien-3-yn-1-yl]methanesulfonamide (PubChem CID 122633730) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)cyclohexa-1,5-dien-3-yn-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)cyclohexa-1,5-dien-3-yn-1-yl]methanesulfonamide
PubChem CID122633730
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)cyclohexa-1,5-dien-3-yn-1-yl]methanesulfonamide
SMILESCn1cc(-c2c#ccc(NS(C)(=O)=O)c2)c2c(c1=O)CCCC2
InChIInChI=1S/C17H18N2O3S/c1-19-11-16(14-8-3-4-9-15(14)17(19)20)12-6-5-7-13(10-12)18-23(2,21)22/h7,10-11,18H,3-4,8-9H2,1-2H3
InChIKeySJNVSMMGFCLTMA-UHFFFAOYSA-N
XLogP1.90
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

4-bromo-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
CID 118021767
4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
CID 134311365
N-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide
CID 122633839
N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)methanesulfonamide
CID 14985976
N-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 139550111
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575937
N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide
CID 126600962
4-[[4-(methanesulfonamido)phenyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 55573254
N-[7-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-phenyl-1-benzofuran-5-yl]methanesulfonamide
CID 122623722
N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)methanesulfonamide
CID 16820558
N-[4-(4,4-difluorocyclohexyl)oxy-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 71617461
N-[4-(2,4-difluorophenoxy)-3-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]methanesulfonamide
CID 118021474

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)cyclohexa-1,5-dien-3-yn-1-yl]methanesulfonamide?
The IUPAC name of N-[5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)cyclohexa-1,5-dien-3-yn-1-yl]methanesulfonamide (CID 122633730) is N-[5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)cyclohexa-1,5-dien-3-yn-1-yl]methanesulfonamide.
What is the SMILES notation for N-[5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)cyclohexa-1,5-dien-3-yn-1-yl]methanesulfonamide?
The canonical SMILES for N-[5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)cyclohexa-1,5-dien-3-yn-1-yl]methanesulfonamide is Cn1cc(-c2c#ccc(NS(C)(=O)=O)c2)c2c(c1=O)CCCC2.
What is the InChIKey of N-[5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)cyclohexa-1,5-dien-3-yn-1-yl]methanesulfonamide?
The InChIKey is SJNVSMMGFCLTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-19-11-16(14-8-3-4-9-15(14)17(19)20)12-6-5-7-13(10-12)18-23(2,21)22/h7,10-11,18H,3-4,8-9H2,1-2H3.
What are the key properties of N-[5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)cyclohexa-1,5-dien-3-yn-1-yl]methanesulfonamide?
N-[5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)cyclohexa-1,5-dien-3-yn-1-yl]methanesulfonamide has a molecular weight of 330.41 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)cyclohexa-1,5-dien-3-yn-1-yl]methanesulfonamide is sourced from PubChem (CID 122633730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).