N-(3,5-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorobenzamide

C22H17Cl2FN2O3S — CID 4186749

IUPACN-(3,5-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorobenzamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F
InChIInChI=1S/C22H17Cl2FN2O3S/c23-16-9-17(24)11-18(10-16)26-22(28)20-12-19(5-6-21(20)25)31(29,30)27-8-7-14-3-1-2-4-15(14)13-27/h1-6,9-12H,7-8,13H2,(H,26,28)
InChIKeyMIJKKGGIEODRKN-UHFFFAOYSA-N
MW479.36 g/mol
LogP5.13
Rot. Bonds4

About N-(3,5-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorobenzamide

N-(3,5-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorobenzamide (PubChem CID 4186749) has the molecular formula C22H17Cl2FN2O3S and a molecular weight of 479.36 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorobenzamide
PubChem CID4186749
Molecular FormulaC22H17Cl2FN2O3S
Molecular Weight479.36 g/mol
Exact Mass478.03
IUPAC NameN-(3,5-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorobenzamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F
InChIInChI=1S/C22H17Cl2FN2O3S/c23-16-9-17(24)11-18(10-16)26-22(28)20-12-19(5-6-21(20)25)31(29,30)27-8-7-14-3-1-2-4-15(14)13-27/h1-6,9-12H,7-8,13H2,(H,26,28)
InChIKeyMIJKKGGIEODRKN-UHFFFAOYSA-N
XLogP5.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.36
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-Dichloro-N-phenyl-5-(piperidine-1-sulfonyl)benzamide
CID 1107106
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CID 18565134
2-chloro-6-fluoro-N-[1-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl]benzamide
CID 18565141
N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 118230077
2,4-dichloro-N-(3,5-dichloro-4-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 132191197
4-chloro-N-(6-oxo-5H-phenanthridin-2-yl)benzenesulfonamide
CID 155535800
N-(3-Chlorophenyl)-4-methyl-3-(piperidine-1-sulfonyl)benzamide
CID 1216383
2-chloro-5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 1253962
2-chloro-5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide
CID 2238561
N-(2-chlorophenyl)-3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl}-4-fluorobenzamide
CID 3689796
N-(4-chlorophenyl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-fluorobenzamide
CID 4085591
N-(2,6-Dimethylphenyl)-2-fluoro-5-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzamide
CID 4088837

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorobenzamide?
The IUPAC name of N-(3,5-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorobenzamide (CID 4186749) is N-(3,5-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorobenzamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorobenzamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorobenzamide is O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F.
What is the InChIKey of N-(3,5-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorobenzamide?
The InChIKey is MIJKKGGIEODRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN2O3S/c23-16-9-17(24)11-18(10-16)26-22(28)20-12-19(5-6-21(20)25)31(29,30)27-8-7-14-3-1-2-4-15(14)13-27/h1-6,9-12H,7-8,13H2,(H,26,28).
What are the key properties of N-(3,5-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorobenzamide?
N-(3,5-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorobenzamide has a molecular weight of 479.36 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorobenzamide is sourced from PubChem (CID 4186749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).