2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C20H24N2O3S — CID 110294078

IUPAC2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCc3ccc(S(N)(=O)=O)cc3C2)cc1
InChIInChI=1S/C20H24N2O3S/c1-20(2,3)17-7-4-15(5-8-17)19(23)22-11-10-14-6-9-18(26(21,24)25)12-16(14)13-22/h4-9,12H,10-11,13H2,1-3H3,(H2,21,24,25)
InChIKeyGROMXLDHLCXOON-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.83
Rot. Bonds2

About 2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110294078) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110294078
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCc3ccc(S(N)(=O)=O)cc3C2)cc1
InChIInChI=1S/C20H24N2O3S/c1-20(2,3)17-7-4-15(5-8-17)19(23)22-11-10-14-6-9-18(26(21,24)25)12-16(14)13-22/h4-9,12H,10-11,13H2,1-3H3,(H2,21,24,25)
InChIKeyGROMXLDHLCXOON-UHFFFAOYSA-N
XLogP2.83
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294064
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone
CID 28707230
4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 91827506
2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294059
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide
CID 110678059
N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110632531
2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644519
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294055
3-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-sulfonamide
CID 21434436
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
CID 16943703
2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644403
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 1428300

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110294078) is 2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CC(C)(C)c1ccc(C(=O)N2CCc3ccc(S(N)(=O)=O)cc3C2)cc1.
What is the InChIKey of 2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is GROMXLDHLCXOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-20(2,3)17-7-4-15(5-8-17)19(23)22-11-10-14-6-9-18(26(21,24)25)12-16(14)13-22/h4-9,12H,10-11,13H2,1-3H3,(H2,21,24,25).
What are the key properties of 2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 372.49 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110294078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).