3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorobenzenesulfonamide

C17H18ClFN2O2S — CID 153407274

IUPAC3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorobenzenesulfonamide
SMILESCc1cc(Cl)cc2c1CN(C)CC2c1cc(S(N)(=O)=O)ccc1F
InChIInChI=1S/C17H18ClFN2O2S/c1-10-5-11(18)6-13-15(10)8-21(2)9-16(13)14-7-12(24(20,22)23)3-4-17(14)19/h3-7,16H,8-9H2,1-2H3,(H2,20,22,23)
InChIKeyLECDSQYHISXEMF-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.01
Rot. Bonds2

About 3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorobenzenesulfonamide

3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorobenzenesulfonamide (PubChem CID 153407274) has the molecular formula C17H18ClFN2O2S and a molecular weight of 368.86 g/mol. Its IUPAC name is 3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorobenzenesulfonamide
PubChem CID153407274
Molecular FormulaC17H18ClFN2O2S
Molecular Weight368.86 g/mol
Exact Mass368.08
IUPAC Name3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorobenzenesulfonamide
SMILESCc1cc(Cl)cc2c1CN(C)CC2c1cc(S(N)(=O)=O)ccc1F
InChIInChI=1S/C17H18ClFN2O2S/c1-10-5-11(18)6-13-15(10)8-21(2)9-16(13)14-7-12(24(20,22)23)3-4-17(14)19/h3-7,16H,8-9H2,1-2H3,(H2,20,22,23)
InChIKeyLECDSQYHISXEMF-UHFFFAOYSA-N
XLogP3.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorobenzenesulfonamide (CID 153407274) is 3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorobenzenesulfonamide is Cc1cc(Cl)cc2c1CN(C)CC2c1cc(S(N)(=O)=O)ccc1F.
What is the InChIKey of 3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorobenzenesulfonamide?
The InChIKey is LECDSQYHISXEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O2S/c1-10-5-11(18)6-13-15(10)8-21(2)9-16(13)14-7-12(24(20,22)23)3-4-17(14)19/h3-7,16H,8-9H2,1-2H3,(H2,20,22,23).
What are the key properties of 3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorobenzenesulfonamide?
3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorobenzenesulfonamide has a molecular weight of 368.86 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 153407274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).