2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide

C17H18N2O3S — CID 90524864

IUPAC2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)NCC3)c1
InChIInChI=1S/C17H18N2O3S/c1-11-3-4-12(2)16(9-11)23(21,22)19-14-6-5-13-7-8-18-17(20)15(13)10-14/h3-6,9-10,19H,7-8H2,1-2H3,(H,18,20)
InChIKeyBSYCYQDVIMQHIX-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.39
Rot. Bonds3

About 2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide

2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide (PubChem CID 90524864) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
PubChem CID90524864
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)NCC3)c1
InChIInChI=1S/C17H18N2O3S/c1-11-3-4-12(2)16(9-11)23(21,22)19-14-6-5-13-7-8-18-17(20)15(13)10-14/h3-6,9-10,19H,7-8H2,1-2H3,(H,18,20)
InChIKeyBSYCYQDVIMQHIX-UHFFFAOYSA-N
XLogP2.39
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
CID 177299347
4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
CID 90524858
5-bromo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-2-sulfonamide
CID 90524932
4-ethoxy-3,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
CID 90524927
N-(2,3-dihydro-1H-indol-5-yl)-2,4-dimethylbenzenesulfonamide
CID 43604252
1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
CID 170548873
2,5-dimethyl-N-[4-(2-oxo-1,3-oxazolidin-5-yl)phenyl]benzenesulfonamide
CID 110720565
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dimethylbenzenesulfonamide
CID 16944221
2,5-dimethyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzenesulfonamide
CID 1184157
2,5-dimethyl-N-(4-phenylphenyl)benzenesulfonamide
CID 925055
N-(3-chloro-4-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 793232
2,5-dimethyl-N-(1-methyl-6-oxo-3-pyridinyl)benzenesulfonamide
CID 47389435

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide (CID 90524864) is 2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)NCC3)c1.
What is the InChIKey of 2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide?
The InChIKey is BSYCYQDVIMQHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-3-4-12(2)16(9-11)23(21,22)19-14-6-5-13-7-8-18-17(20)15(13)10-14/h3-6,9-10,19H,7-8H2,1-2H3,(H,18,20).
What are the key properties of 2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide?
2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide has a molecular weight of 330.41 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide is sourced from PubChem (CID 90524864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).