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

C41H38N2O4S — CID 162656898

IUPACN-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-(naphthalen-1-ylmethyl)benzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(N(Cc4cccc5ccccc45)S(=O)(=O)c4ccccc4)cc3)cc1)CC2
InChIInChI=1S/C41H38N2O4S/c1-46-40-25-34-23-24-42(28-36(34)26-41(40)47-2)27-30-15-17-31(18-16-30)32-19-21-37(22-20-32)43(48(44,45)38-12-4-3-5-13-38)29-35-11-8-10-33-9-6-7-14-39(33)35/h3-22,25-26H,23-24,27-29H2,1-2H3
InChIKeyPEBGKHCFTWGIHJ-UHFFFAOYSA-N
MW654.83 g/mol
LogP8.48
Rot. Bonds10

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

N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-(naphthalen-1-ylmethyl)benzenesulfonamide (PubChem CID 162656898) has the molecular formula C41H38N2O4S and a molecular weight of 654.83 g/mol. Its IUPAC name is N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-(naphthalen-1-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-(naphthalen-1-ylmethyl)benzenesulfonamide
PubChem CID162656898
Molecular FormulaC41H38N2O4S
Molecular Weight654.83 g/mol
Exact Mass654.26
IUPAC NameN-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-(naphthalen-1-ylmethyl)benzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(N(Cc4cccc5ccccc45)S(=O)(=O)c4ccccc4)cc3)cc1)CC2
InChIInChI=1S/C41H38N2O4S/c1-46-40-25-34-23-24-42(28-36(34)26-41(40)47-2)27-30-15-17-31(18-16-30)32-19-21-37(22-20-32)43(48(44,45)38-12-4-3-5-13-38)29-35-11-8-10-33-9-6-7-14-39(33)35/h3-22,25-26H,23-24,27-29H2,1-2H3
InChIKeyPEBGKHCFTWGIHJ-UHFFFAOYSA-N
XLogP8.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.83
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-Dihydro-1,2-dimethoxy-6-methyl-4H-dibenzo(de,g)quinoline
CID 821347
N-[(14aR)-2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl]methanesulfonamide
CID 122192786
N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)methanesulfonamide
CID 122192788
N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)propane-2-sulfonamide
CID 122192790
N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)benzenesulfonamide
CID 122192791
Tylophorine P-aminobenzenesulfonic acid salt
CID 45276501
6-(Dimethylamino)-3-(4'-hydroxy-3'-methoxyphenyl)-2,3-dihydronaphtho[1,8-de][1,2]thiazine 1,1-dioxide (7j)
CID 126842708
6-(Dimethylamino)-3-(3'-hydroxy-4'-methoxyphenyl)-2,3-dihydronaphtho[1,8-de][1,2]thiazine 1,1-dioxide (7k)
CID 126842709
N-(benzenesulfonyl)-N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide
CID 155534133
N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide
CID 155552499
P-gp inhibitor 4
CID 162643360
N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-methylbenzenesulfonamide
CID 162645092

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-(naphthalen-1-ylmethyl)benzenesulfonamide?
The IUPAC name of N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-(naphthalen-1-ylmethyl)benzenesulfonamide (CID 162656898) is N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-(naphthalen-1-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-(naphthalen-1-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-(naphthalen-1-ylmethyl)benzenesulfonamide is COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(N(Cc4cccc5ccccc45)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-(naphthalen-1-ylmethyl)benzenesulfonamide?
The InChIKey is PEBGKHCFTWGIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2O4S/c1-46-40-25-34-23-24-42(28-36(34)26-41(40)47-2)27-30-15-17-31(18-16-30)32-19-21-37(22-20-32)43(48(44,45)38-12-4-3-5-13-38)29-35-11-8-10-33-9-6-7-14-39(33)35/h3-22,25-26H,23-24,27-29H2,1-2H3.
What are the key properties of N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-(naphthalen-1-ylmethyl)benzenesulfonamide?
N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-N-(naphthalen-1-ylmethyl)benzenesulfonamide has a molecular weight of 654.83 g/mol, XLogP of 8.48, 10 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-(naphthalen-1-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 162656898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).