N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide

C20H18N2O3S2 — CID 16944267

IUPACN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide
SMILESO=C(c1ccccc1)N1CCc2ccc(NS(=O)(=O)c3cccs3)cc2C1
InChIInChI=1S/C20H18N2O3S2/c23-20(16-5-2-1-3-6-16)22-11-10-15-8-9-18(13-17(15)14-22)21-27(24,25)19-7-4-12-26-19/h1-9,12-13,21H,10-11,14H2
InChIKeyWKMRUGMGHXUXEO-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.75
Rot. Bonds4

About N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide

N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide (PubChem CID 16944267) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide
PubChem CID16944267
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC NameN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide
SMILESO=C(c1ccccc1)N1CCc2ccc(NS(=O)(=O)c3cccs3)cc2C1
InChIInChI=1S/C20H18N2O3S2/c23-20(16-5-2-1-3-6-16)22-11-10-15-8-9-18(13-17(15)14-22)21-27(24,25)19-7-4-12-26-19/h1-9,12-13,21H,10-11,14H2
InChIKeyWKMRUGMGHXUXEO-UHFFFAOYSA-N
XLogP3.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide
CID 55786880
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944293
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzenesulfonamide
CID 16944272
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-methylbenzenesulfonamide
CID 16944316
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 16944328
2,4-difluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944116
2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944088
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide
CID 16944307
3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944144
4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944128
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide
CID 2977810
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943910

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide?
The IUPAC name of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide (CID 16944267) is N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide is O=C(c1ccccc1)N1CCc2ccc(NS(=O)(=O)c3cccs3)cc2C1.
What is the InChIKey of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide?
The InChIKey is WKMRUGMGHXUXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c23-20(16-5-2-1-3-6-16)22-11-10-15-8-9-18(13-17(15)14-22)21-27(24,25)19-7-4-12-26-19/h1-9,12-13,21H,10-11,14H2.
What are the key properties of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide?
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide has a molecular weight of 398.51 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 16944267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).