4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-diethylbenzenesulfonamide

C30H33F3N2O6S — CID 5172299

IUPAC4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H33F3N2O6S/c1-5-34(6-2)42(37,38)24-12-10-20(11-13-24)29(36)35-15-14-21-16-27(39-3)28(40-4)18-25(21)26(35)19-41-23-9-7-8-22(17-23)30(31,32)33/h7-13,16-18,26H,5-6,14-15,19H2,1-4H3
InChIKeyWYSJLMCXNFSQDT-UHFFFAOYSA-N
MW606.66 g/mol
LogP5.57
Rot. Bonds10

About 4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-diethylbenzenesulfonamide

4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-diethylbenzenesulfonamide (PubChem CID 5172299) has the molecular formula C30H33F3N2O6S and a molecular weight of 606.66 g/mol. Its IUPAC name is 4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-diethylbenzenesulfonamide
PubChem CID5172299
Molecular FormulaC30H33F3N2O6S
Molecular Weight606.66 g/mol
Exact Mass606.20
IUPAC Name4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H33F3N2O6S/c1-5-34(6-2)42(37,38)24-12-10-20(11-13-24)29(36)35-15-14-21-16-27(39-3)28(40-4)18-25(21)26(35)19-41-23-9-7-8-22(17-23)30(31,32)33/h7-13,16-18,26H,5-6,14-15,19H2,1-4H3
InChIKeyWYSJLMCXNFSQDT-UHFFFAOYSA-N
XLogP5.57
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.66
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-diethylbenzenesulfonamide (CID 5172299) is 4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is WYSJLMCXNFSQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O6S/c1-5-34(6-2)42(37,38)24-12-10-20(11-13-24)29(36)35-15-14-21-16-27(39-3)28(40-4)18-25(21)26(35)19-41-23-9-7-8-22(17-23)30(31,32)33/h7-13,16-18,26H,5-6,14-15,19H2,1-4H3.
What are the key properties of 4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-diethylbenzenesulfonamide?
4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 606.66 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 5172299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).