2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide

C21H15Cl2FN2O2S — CID 22640661

IUPAC2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C2=NCCc3cc(Cl)ccc32)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C21H15Cl2FN2O2S/c22-15-4-6-18-13(10-15)8-9-25-21(18)14-2-1-3-17(11-14)26-29(27,28)20-7-5-16(24)12-19(20)23/h1-7,10-12,26H,8-9H2
InChIKeyVOTRZBRHDAWPAZ-UHFFFAOYSA-N
MW449.33 g/mol
LogP5.33
Rot. Bonds4

About 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide

2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide (PubChem CID 22640661) has the molecular formula C21H15Cl2FN2O2S and a molecular weight of 449.33 g/mol. Its IUPAC name is 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide
PubChem CID22640661
Molecular FormulaC21H15Cl2FN2O2S
Molecular Weight449.33 g/mol
Exact Mass448.02
IUPAC Name2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C2=NCCc3cc(Cl)ccc32)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C21H15Cl2FN2O2S/c22-15-4-6-18-13(10-15)8-9-25-21(18)14-2-1-3-17(11-14)26-29(27,28)20-7-5-16(24)12-19(20)23/h1-7,10-12,26H,8-9H2
InChIKeyVOTRZBRHDAWPAZ-UHFFFAOYSA-N
XLogP5.33
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.33
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 22640570
4-bromo-2,5-dichloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide
CID 22640606
3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide
CID 22640667
4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide
CID 22640431
N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 22640518
N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
CID 22640460
N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 22640535
2-chloro-N-(3-cyanophenyl)-4-fluorobenzenesulfonamide
CID 47154362
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
CID 22640501
3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N,N-diethylbenzamide
CID 134040441
2-(aminomethyl)-N-(3-chlorophenyl)-5-fluorobenzenesulfonamide
CID 106060439
(E)-N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2-phenylethenesulfonamide
CID 22640485

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide (CID 22640661) is 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cccc(C2=NCCc3cc(Cl)ccc32)c1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is VOTRZBRHDAWPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN2O2S/c22-15-4-6-18-13(10-15)8-9-25-21(18)14-2-1-3-17(11-14)26-29(27,28)20-7-5-16(24)12-19(20)23/h1-7,10-12,26H,8-9H2.
What are the key properties of 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide?
2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 449.33 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 22640661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).