N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide

C17H16Cl2N2O3S — CID 16943714

IUPACN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide
SMILESCC(=O)N1CCc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2C1
InChIInChI=1S/C17H16Cl2N2O3S/c1-11(22)21-7-6-12-2-4-15(8-13(12)10-21)20-25(23,24)17-9-14(18)3-5-16(17)19/h2-5,8-9,20H,6-7,10H2,1H3
InChIKeyJUHOOMLSYHYXPZ-UHFFFAOYSA-N
MW399.30 g/mol
LogP3.70
Rot. Bonds3

About N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide (PubChem CID 16943714) has the molecular formula C17H16Cl2N2O3S and a molecular weight of 399.30 g/mol. Its IUPAC name is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide
PubChem CID16943714
Molecular FormulaC17H16Cl2N2O3S
Molecular Weight399.30 g/mol
Exact Mass398.03
IUPAC NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide
SMILESCC(=O)N1CCc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2C1
InChIInChI=1S/C17H16Cl2N2O3S/c1-11(22)21-7-6-12-2-4-15(8-13(12)10-21)20-25(23,24)17-9-14(18)3-5-16(17)19/h2-5,8-9,20H,6-7,10H2,1H3
InChIKeyJUHOOMLSYHYXPZ-UHFFFAOYSA-N
XLogP3.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chlorobenzenesulfonamide
CID 16943710
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
2,5-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943996
2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944088
N-(1-acetyl-2,3-dihydroindol-5-yl)-2,5-dichlorobenzenesulfonamide
CID 42388553
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzamide
CID 16942842
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-methylbenzenesulfonamide
CID 16944316
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
CID 16943703
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propan-2-ylbenzenesulfonamide
CID 16943753
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide
CID 16926451
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzenesulfonamide
CID 16943705
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
CID 16943725

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide?
The IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide (CID 16943714) is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide is CC(=O)N1CCc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2C1.
What is the InChIKey of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide?
The InChIKey is JUHOOMLSYHYXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3S/c1-11(22)21-7-6-12-2-4-15(8-13(12)10-21)20-25(23,24)17-9-14(18)3-5-16(17)19/h2-5,8-9,20H,6-7,10H2,1H3.
What are the key properties of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide?
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide has a molecular weight of 399.30 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 16943714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).