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

C28H29F3N2O6S — CID 4228271

IUPAC4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)C(COc1cccc(C(F)(F)F)c1)N(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIInChI=1S/C28H29F3N2O6S/c1-32(2)40(35,36)22-10-8-18(9-11-22)27(34)33-13-12-19-14-25(37-3)26(38-4)16-23(19)24(33)17-39-21-7-5-6-20(15-21)28(29,30)31/h5-11,14-16,24H,12-13,17H2,1-4H3
InChIKeyUBBXPDHDUKHLFI-UHFFFAOYSA-N
MW578.61 g/mol
LogP4.79
Rot. Bonds8

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

4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 4228271) has the molecular formula C28H29F3N2O6S and a molecular weight of 578.61 g/mol. Its IUPAC name is 4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID4228271
Molecular FormulaC28H29F3N2O6S
Molecular Weight578.61 g/mol
Exact Mass578.17
IUPAC Name4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)C(COc1cccc(C(F)(F)F)c1)N(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIInChI=1S/C28H29F3N2O6S/c1-32(2)40(35,36)22-10-8-18(9-11-22)27(34)33-13-12-19-14-25(37-3)26(38-4)16-23(19)24(33)17-39-21-7-5-6-20(15-21)28(29,30)31/h5-11,14-16,24H,12-13,17H2,1-4H3
InChIKeyUBBXPDHDUKHLFI-UHFFFAOYSA-N
XLogP4.79
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 54.79
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-dimethylbenzenesulfonamide?
The IUPAC name of 4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide (CID 4228271) is 4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide is COc1cc2c(cc1OC)C(COc1cccc(C(F)(F)F)c1)N(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2.
What is the InChIKey of 4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is UBBXPDHDUKHLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O6S/c1-32(2)40(35,36)22-10-8-18(9-11-22)27(34)33-13-12-19-14-25(37-3)26(38-4)16-23(19)24(33)17-39-21-7-5-6-20(15-21)28(29,30)31/h5-11,14-16,24H,12-13,17H2,1-4H3.
What are the key properties of 4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide?
4-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 578.61 g/mol, XLogP of 4.79, 8 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-dimethylbenzenesulfonamide is sourced from PubChem (CID 4228271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).