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

C36H34N2O6S2 — CID 155534133

IUPACN-(benzenesulfonyl)-N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(N(S(=O)(=O)c4ccccc4)S(=O)(=O)c4ccccc4)cc3)cc1)CC2
InChIInChI=1S/C36H34N2O6S2/c1-43-35-23-30-21-22-37(26-31(30)24-36(35)44-2)25-27-13-15-28(16-14-27)29-17-19-32(20-18-29)38(45(39,40)33-9-5-3-6-10-33)46(41,42)34-11-7-4-8-12-34/h3-20,23-24H,21-22,25-26H2,1-2H3
InChIKeyHPMYXWRALVVIDV-UHFFFAOYSA-N
MW654.81 g/mol
LogP6.51
Rot. Bonds10

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

N-(benzenesulfonyl)-N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide (PubChem CID 155534133) has the molecular formula C36H34N2O6S2 and a molecular weight of 654.81 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide
PubChem CID155534133
Molecular FormulaC36H34N2O6S2
Molecular Weight654.81 g/mol
Exact Mass654.19
IUPAC NameN-(benzenesulfonyl)-N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(N(S(=O)(=O)c4ccccc4)S(=O)(=O)c4ccccc4)cc3)cc1)CC2
InChIInChI=1S/C36H34N2O6S2/c1-43-35-23-30-21-22-37(26-31(30)24-36(35)44-2)25-27-13-15-28(16-14-27)29-17-19-32(20-18-29)38(45(39,40)33-9-5-3-6-10-33)46(41,42)34-11-7-4-8-12-34/h3-20,23-24H,21-22,25-26H2,1-2H3
InChIKeyHPMYXWRALVVIDV-UHFFFAOYSA-N
XLogP6.51
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(benzenesulfonyl)-N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide (CID 155534133) is N-(benzenesulfonyl)-N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(benzenesulfonyl)-N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide is COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(N(S(=O)(=O)c4ccccc4)S(=O)(=O)c4ccccc4)cc3)cc1)CC2.
What is the InChIKey of N-(benzenesulfonyl)-N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide?
The InChIKey is HPMYXWRALVVIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O6S2/c1-43-35-23-30-21-22-37(26-31(30)24-36(35)44-2)25-27-13-15-28(16-14-27)29-17-19-32(20-18-29)38(45(39,40)33-9-5-3-6-10-33)46(41,42)34-11-7-4-8-12-34/h3-20,23-24H,21-22,25-26H2,1-2H3.
What are the key properties of N-(benzenesulfonyl)-N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide?
N-(benzenesulfonyl)-N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide has a molecular weight of 654.81 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 155534133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).