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

C29H33FN2O6S — CID 5009097

IUPACN,N-diethyl-4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc(F)cc2)cc1
InChIInChI=1S/C29H33FN2O6S/c1-5-31(6-2)39(34,35)24-13-7-20(8-14-24)29(33)32-16-15-21-17-27(36-3)28(37-4)18-25(21)26(32)19-38-23-11-9-22(30)10-12-23/h7-14,17-18,26H,5-6,15-16,19H2,1-4H3
InChIKeyNDPKXHDOMZSRAC-UHFFFAOYSA-N
MW556.66 g/mol
LogP4.69
Rot. Bonds10

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

N,N-diethyl-4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide (PubChem CID 5009097) has the molecular formula C29H33FN2O6S and a molecular weight of 556.66 g/mol. Its IUPAC name is N,N-diethyl-4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide
PubChem CID5009097
Molecular FormulaC29H33FN2O6S
Molecular Weight556.66 g/mol
Exact Mass556.20
IUPAC NameN,N-diethyl-4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc(F)cc2)cc1
InChIInChI=1S/C29H33FN2O6S/c1-5-31(6-2)39(34,35)24-13-7-20(8-14-24)29(33)32-16-15-21-17-27(36-3)28(37-4)18-25(21)26(32)19-38-23-11-9-22(30)10-12-23/h7-14,17-18,26H,5-6,15-16,19H2,1-4H3
InChIKeyNDPKXHDOMZSRAC-UHFFFAOYSA-N
XLogP4.69
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide (CID 5009097) is N,N-diethyl-4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc(F)cc2)cc1.
What is the InChIKey of N,N-diethyl-4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide?
The InChIKey is NDPKXHDOMZSRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O6S/c1-5-31(6-2)39(34,35)24-13-7-20(8-14-24)29(33)32-16-15-21-17-27(36-3)28(37-4)18-25(21)26(32)19-38-23-11-9-22(30)10-12-23/h7-14,17-18,26H,5-6,15-16,19H2,1-4H3.
What are the key properties of N,N-diethyl-4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide?
N,N-diethyl-4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide has a molecular weight of 556.66 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide is sourced from PubChem (CID 5009097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).