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

C22H15Cl2F3N2O2S — CID 22640570

IUPAC2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C2=NCCc3cc(Cl)ccc32)c1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H15Cl2F3N2O2S/c23-16-5-6-18-13(10-16)8-9-28-21(18)14-2-1-3-17(11-14)29-32(30,31)20-7-4-15(12-19(20)24)22(25,26)27/h1-7,10-12,29H,8-9H2
InChIKeyGVRBBSAWOSKWEY-UHFFFAOYSA-N
MW499.34 g/mol
LogP6.21
Rot. Bonds4

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

2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22640570) has the molecular formula C22H15Cl2F3N2O2S and a molecular weight of 499.34 g/mol. Its IUPAC name is 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22640570
Molecular FormulaC22H15Cl2F3N2O2S
Molecular Weight499.34 g/mol
Exact Mass498.02
IUPAC Name2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C2=NCCc3cc(Cl)ccc32)c1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H15Cl2F3N2O2S/c23-16-5-6-18-13(10-16)8-9-28-21(18)14-2-1-3-17(11-14)29-32(30,31)20-7-4-15(12-19(20)24)22(25,26)27/h1-7,10-12,29H,8-9H2
InChIKeyGVRBBSAWOSKWEY-UHFFFAOYSA-N
XLogP6.21
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.34
LogP ≤ 56.21
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-fluorobenzenesulfonamide
CID 22640661
N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 22640518
4-bromo-2,5-dichloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide
CID 22640606
N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
CID 22640460
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-[4-[6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]phenyl]naphthalene-2-sulfonamide
CID 22640562
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 22640653
N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 22640535
2,3-dichloro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2107587
2-chloro-N-[3-(2H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 8823439
2-chloro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 22576015

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 22640570) is 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cccc(C2=NCCc3cc(Cl)ccc32)c1)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GVRBBSAWOSKWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3N2O2S/c23-16-5-6-18-13(10-16)8-9-28-21(18)14-2-1-3-17(11-14)29-32(30,31)20-7-4-15(12-19(20)24)22(25,26)27/h1-7,10-12,29H,8-9H2.
What are the key properties of 2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 499.34 g/mol, XLogP of 6.21, 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-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22640570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).