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

C38H38N2O8S2 — CID 162643360

IUPACN-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-4-methoxy-N-(4-methoxyphenyl)sulfonylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(c2ccc(-c3ccc(CN4CCc5cc(OC)c(OC)cc5C4)cc3)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H38N2O8S2/c1-45-33-13-17-35(18-14-33)49(41,42)40(50(43,44)36-19-15-34(46-2)16-20-36)32-11-9-29(10-12-32)28-7-5-27(6-8-28)25-39-22-21-30-23-37(47-3)38(48-4)24-31(30)26-39/h5-20,23-24H,21-22,25-26H2,1-4H3
InChIKeyOLEIDKRBRKPLJH-UHFFFAOYSA-N
MW714.86 g/mol
LogP6.53
Rot. Bonds12

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

N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-4-methoxy-N-(4-methoxyphenyl)sulfonylbenzenesulfonamide (PubChem CID 162643360) has the molecular formula C38H38N2O8S2 and a molecular weight of 714.86 g/mol. Its IUPAC name is N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-4-methoxy-N-(4-methoxyphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-4-methoxy-N-(4-methoxyphenyl)sulfonylbenzenesulfonamide
PubChem CID162643360
Molecular FormulaC38H38N2O8S2
Molecular Weight714.86 g/mol
Exact Mass714.21
IUPAC NameN-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-4-methoxy-N-(4-methoxyphenyl)sulfonylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(c2ccc(-c3ccc(CN4CCc5cc(OC)c(OC)cc5C4)cc3)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H38N2O8S2/c1-45-33-13-17-35(18-14-33)49(41,42)40(50(43,44)36-19-15-34(46-2)16-20-36)32-11-9-29(10-12-32)28-7-5-27(6-8-28)25-39-22-21-30-23-37(47-3)38(48-4)24-31(30)26-39/h5-20,23-24H,21-22,25-26H2,1-4H3
InChIKeyOLEIDKRBRKPLJH-UHFFFAOYSA-N
XLogP6.53
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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]-4-methoxy-N-(4-methoxyphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-4-methoxy-N-(4-methoxyphenyl)sulfonylbenzenesulfonamide (CID 162643360) is N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-4-methoxy-N-(4-methoxyphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-4-methoxy-N-(4-methoxyphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-4-methoxy-N-(4-methoxyphenyl)sulfonylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(c2ccc(-c3ccc(CN4CCc5cc(OC)c(OC)cc5C4)cc3)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-4-methoxy-N-(4-methoxyphenyl)sulfonylbenzenesulfonamide?
The InChIKey is OLEIDKRBRKPLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O8S2/c1-45-33-13-17-35(18-14-33)49(41,42)40(50(43,44)36-19-15-34(46-2)16-20-36)32-11-9-29(10-12-32)28-7-5-27(6-8-28)25-39-22-21-30-23-37(47-3)38(48-4)24-31(30)26-39/h5-20,23-24H,21-22,25-26H2,1-4H3.
What are the key properties of N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-4-methoxy-N-(4-methoxyphenyl)sulfonylbenzenesulfonamide?
N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]-4-methoxy-N-(4-methoxyphenyl)sulfonylbenzenesulfonamide has a molecular weight of 714.86 g/mol, XLogP of 6.53, 12 rotatable bonds, 0 hydrogen bond donors, and 9 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]-4-methoxy-N-(4-methoxyphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 162643360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).