3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide

C22H18ClFN2O2S — CID 22640667

IUPAC3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cccc(C2=NCCc3ccc(F)cc32)c1
InChIInChI=1S/C22H18ClFN2O2S/c1-14-20(23)6-3-7-21(14)29(27,28)26-18-5-2-4-16(12-18)22-19-13-17(24)9-8-15(19)10-11-25-22/h2-9,12-13,26H,10-11H2,1H3
InChIKeyPCRHIMLWPBXCSK-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.98
Rot. Bonds4

About 3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide

3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide (PubChem CID 22640667) has the molecular formula C22H18ClFN2O2S and a molecular weight of 428.92 g/mol. Its IUPAC name is 3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide
PubChem CID22640667
Molecular FormulaC22H18ClFN2O2S
Molecular Weight428.92 g/mol
Exact Mass428.08
IUPAC Name3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cccc(C2=NCCc3ccc(F)cc32)c1
InChIInChI=1S/C22H18ClFN2O2S/c1-14-20(23)6-3-7-21(14)29(27,28)26-18-5-2-4-16(12-18)22-19-13-17(24)9-8-15(19)10-11-25-22/h2-9,12-13,26H,10-11H2,1H3
InChIKeyPCRHIMLWPBXCSK-UHFFFAOYSA-N
XLogP4.98
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.98
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
4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide
CID 22640431
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
N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 22640518
2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 22640570
N-(3-aminophenyl)-3-chloro-2-methylbenzenesulfonamide
CID 43602696
4-bromo-2,5-dichloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide
CID 22640606
(E)-N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2-phenylethenesulfonamide
CID 22640485
3-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-methylbenzenesulfonamide
CID 121031242
3-chloro-2-methyl-N-quinoxalin-6-ylbenzenesulfonamide
CID 11244517
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
CID 22640501

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide (CID 22640667) is 3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(C2=NCCc3ccc(F)cc32)c1.
What is the InChIKey of 3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide?
The InChIKey is PCRHIMLWPBXCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O2S/c1-14-20(23)6-3-7-21(14)29(27,28)26-18-5-2-4-16(12-18)22-19-13-17(24)9-8-15(19)10-11-25-22/h2-9,12-13,26H,10-11H2,1H3.
What are the key properties of 3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide?
3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide has a molecular weight of 428.92 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 22640667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).