N-[2-[(2,4-dichlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methanesulfonamide

C17H16Cl2N2O3S — CID 171107792

IUPACN-[2-[(2,4-dichlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)CCN(Cc1ccc(Cl)cc1Cl)C2=O
InChIInChI=1S/C17H16Cl2N2O3S/c1-25(23,24)20-14-4-5-15-11(8-14)6-7-21(17(15)22)10-12-2-3-13(18)9-16(12)19/h2-5,8-9,20H,6-7,10H2,1H3
InChIKeySNAFIICYGPPGHE-UHFFFAOYSA-N
MW399.30 g/mol
LogP3.56
Rot. Bonds4

About N-[2-[(2,4-dichlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methanesulfonamide

N-[2-[(2,4-dichlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methanesulfonamide (PubChem CID 171107792) has the molecular formula C17H16Cl2N2O3S and a molecular weight of 399.30 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methanesulfonamide
PubChem CID171107792
Molecular FormulaC17H16Cl2N2O3S
Molecular Weight399.30 g/mol
Exact Mass398.03
IUPAC NameN-[2-[(2,4-dichlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)CCN(Cc1ccc(Cl)cc1Cl)C2=O
InChIInChI=1S/C17H16Cl2N2O3S/c1-25(23,24)20-14-4-5-15-11(8-14)6-7-21(17(15)22)10-12-2-3-13(18)9-16(12)19/h2-5,8-9,20H,6-7,10H2,1H3
InChIKeySNAFIICYGPPGHE-UHFFFAOYSA-N
XLogP3.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

carbanide;[2-[(2,4-dichlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl]azanide;oxoosmium
CID 171107773
4-chloro-N-[2-(cyclohexylmethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzenesulfonamide
CID 58707614
6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one
CID 143675071
4-[(2,4-dichlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
CID 1487599
2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile
CID 82055319
6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[(3-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 162758055
6-(2,6-dichloro-4-hydrazinylphenoxy)-2-ethyl-3,4-dihydroisoquinolin-1-one
CID 162758049
1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one
CID 170115086
1-(4-chlorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926141
N-[5-(2,4-dichlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 15981176
N-[3-chloro-4-(isothiocyanatomethyl)phenyl]methanesulfonamide
CID 57429684
2-benzyl-6-methyl-3,4-dihydroisoquinolin-1-one
CID 58318227

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methanesulfonamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methanesulfonamide (CID 171107792) is N-[2-[(2,4-dichlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methanesulfonamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)CCN(Cc1ccc(Cl)cc1Cl)C2=O.
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methanesulfonamide?
The InChIKey is SNAFIICYGPPGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3S/c1-25(23,24)20-14-4-5-15-11(8-14)6-7-21(17(15)22)10-12-2-3-13(18)9-16(12)19/h2-5,8-9,20H,6-7,10H2,1H3.
What are the key properties of N-[2-[(2,4-dichlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methanesulfonamide?
N-[2-[(2,4-dichlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methanesulfonamide has a molecular weight of 399.30 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]methanesulfonamide is sourced from PubChem (CID 171107792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).