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

C27H29FN2O6S — CID 4119586

IUPAC4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIInChI=1S/C27H29FN2O6S/c1-29(2)37(32,33)22-11-5-18(6-12-22)27(31)30-14-13-19-15-25(34-3)26(35-4)16-23(19)24(30)17-36-21-9-7-20(28)8-10-21/h5-12,15-16,24H,13-14,17H2,1-4H3
InChIKeyNRISKIPUVVBFIV-UHFFFAOYSA-N
MW528.60 g/mol
LogP3.91
Rot. Bonds8

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

4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 4119586) has the molecular formula C27H29FN2O6S and a molecular weight of 528.60 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID4119586
Molecular FormulaC27H29FN2O6S
Molecular Weight528.60 g/mol
Exact Mass528.17
IUPAC Name4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIInChI=1S/C27H29FN2O6S/c1-29(2)37(32,33)22-11-5-18(6-12-22)27(31)30-14-13-19-15-25(34-3)26(35-4)16-23(19)24(30)17-36-21-9-7-20(28)8-10-21/h5-12,15-16,24H,13-14,17H2,1-4H3
InChIKeyNRISKIPUVVBFIV-UHFFFAOYSA-N
XLogP3.91
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide (CID 4119586) is 4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide is COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2.
What is the InChIKey of 4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is NRISKIPUVVBFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O6S/c1-29(2)37(32,33)22-11-5-18(6-12-22)27(31)30-14-13-19-15-25(34-3)26(35-4)16-23(19)24(30)17-36-21-9-7-20(28)8-10-21/h5-12,15-16,24H,13-14,17H2,1-4H3.
What are the key properties of 4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide?
4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 528.60 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 4119586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).