N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide

C30H30N2O4S — CID 155552499

IUPACN-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)cc1)CC2
InChIInChI=1S/C30H30N2O4S/c1-35-29-18-25-16-17-32(21-26(25)19-30(29)36-2)20-22-8-10-23(11-9-22)24-12-14-27(15-13-24)31-37(33,34)28-6-4-3-5-7-28/h3-15,18-19,31H,16-17,20-21H2,1-2H3
InChIKeyZLHDNJDMVVODDT-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.73
Rot. Bonds8

About N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide

N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide (PubChem CID 155552499) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide
PubChem CID155552499
Molecular FormulaC30H30N2O4S
Molecular Weight514.65 g/mol
Exact Mass514.19
IUPAC NameN-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)cc1)CC2
InChIInChI=1S/C30H30N2O4S/c1-35-29-18-25-16-17-32(21-26(25)19-30(29)36-2)20-22-8-10-23(11-9-22)24-12-14-27(15-13-24)31-37(33,34)28-6-4-3-5-7-28/h3-15,18-19,31H,16-17,20-21H2,1-2H3
InChIKeyZLHDNJDMVVODDT-UHFFFAOYSA-N
XLogP5.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide (CID 155552499) is N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide is COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)cc1)CC2.
What is the InChIKey of N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide?
The InChIKey is ZLHDNJDMVVODDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4S/c1-35-29-18-25-16-17-32(21-26(25)19-30(29)36-2)20-22-8-10-23(11-9-22)24-12-14-27(15-13-24)31-37(33,34)28-6-4-3-5-7-28/h3-15,18-19,31H,16-17,20-21H2,1-2H3.
What are the key properties of N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide?
N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide has a molecular weight of 514.65 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 155552499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).