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

C31H32N2O4S — CID 162645092

IUPACN-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-methylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)cc1)CC2
InChIInChI=1S/C31H32N2O4S/c1-32(38(34,35)29-7-5-4-6-8-29)28-15-13-25(14-16-28)24-11-9-23(10-12-24)21-33-18-17-26-19-30(36-2)31(37-3)20-27(26)22-33/h4-16,19-20H,17-18,21-22H2,1-3H3
InChIKeyRNPVPXCCOHGMPZ-UHFFFAOYSA-N
MW528.67 g/mol
LogP5.75
Rot. Bonds8

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

N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-methylbenzenesulfonamide (PubChem CID 162645092) has the molecular formula C31H32N2O4S and a molecular weight of 528.67 g/mol. Its IUPAC name is N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-methylbenzenesulfonamide
PubChem CID162645092
Molecular FormulaC31H32N2O4S
Molecular Weight528.67 g/mol
Exact Mass528.21
IUPAC NameN-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-methylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)cc1)CC2
InChIInChI=1S/C31H32N2O4S/c1-32(38(34,35)29-7-5-4-6-8-29)28-15-13-25(14-16-28)24-11-9-23(10-12-24)21-33-18-17-26-19-30(36-2)31(37-3)20-27(26)22-33/h4-16,19-20H,17-18,21-22H2,1-3H3
InChIKeyRNPVPXCCOHGMPZ-UHFFFAOYSA-N
XLogP5.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 55.75
H-Bond Donors ≤ 50
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]-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-methylbenzenesulfonamide (CID 162645092) is N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-methylbenzenesulfonamide is COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(N(C)S(=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]-N-methylbenzenesulfonamide?
The InChIKey is RNPVPXCCOHGMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4S/c1-32(38(34,35)29-7-5-4-6-8-29)28-15-13-25(14-16-28)24-11-9-23(10-12-24)21-33-18-17-26-19-30(36-2)31(37-3)20-27(26)22-33/h4-16,19-20H,17-18,21-22H2,1-3H3.
What are the key properties of N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-methylbenzenesulfonamide?
N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-methylbenzenesulfonamide has a molecular weight of 528.67 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 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]-N-methylbenzenesulfonamide is sourced from PubChem (CID 162645092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).