N-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide

C29H32N2O4S — CID 22344007

IUPACN-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide
SMILESCOc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(-c3ccc(NS(C)(=O)=O)cc3)c1)=NC(C)(C)C2
InChIInChI=1S/C29H32N2O4S/c1-28(2)16-21-15-24(34-5)27-23(17-29(3,4)35-27)25(21)26(30-28)20-9-7-8-19(14-20)18-10-12-22(13-11-18)31-36(6,32)33/h7-15,31H,16-17H2,1-6H3
InChIKeyMQUICNSDMPGXIH-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.62
Rot. Bonds5

About N-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide

N-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide (PubChem CID 22344007) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is N-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide
PubChem CID22344007
Molecular FormulaC29H32N2O4S
Molecular Weight504.65 g/mol
Exact Mass504.21
IUPAC NameN-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide
SMILESCOc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(-c3ccc(NS(C)(=O)=O)cc3)c1)=NC(C)(C)C2
InChIInChI=1S/C29H32N2O4S/c1-28(2)16-21-15-24(34-5)27-23(17-29(3,4)35-27)25(21)26(30-28)20-9-7-8-19(14-20)18-10-12-22(13-11-18)31-36(6,32)33/h7-15,31H,16-17H2,1-6H3
InChIKeyMQUICNSDMPGXIH-UHFFFAOYSA-N
XLogP5.62
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-3,3,8,8-tetramethyl-1-(3-methylsulfonylphenyl)-4,9-dihydrofuro[2,3-h]isoquinoline
CID 22343940
N-[3-(4-methoxy-2,2,8,8-tetramethyl-1,9-dihydrofuro[3,2-f]isoquinolin-6-yl)phenyl]methanesulfonamide
CID 139945956
6-methoxy-3,3,8,8-tetramethyl-1-(3-methylsulfanylphenyl)-4,9-dihydrofuro[2,3-h]isoquinoline
CID 22343964
2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid
CID 22343838
3-amino-N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]propanamide
CID 23076991
6-methoxy-3,3,8,8-tetramethyl-1-(4-methylsulfinylphenyl)-4,9-dihydrofuro[2,3-h]isoquinoline
CID 22343852
1-(1,3-benzodioxol-5-yl)-6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinoline;hydrochloride
CID 22344037
methyl 2-(4-acetamidophenyl)-4-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate
CID 139959628
1-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]imidazolidin-2-one
CID 22344067
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzamide
CID 22344223
N-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-[methyl-(2-oxopyrrolidin-3-yl)amino]acetamide
CID 22343810
(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-phenylmethanone
CID 22344292

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide (CID 22344007) is N-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide is COc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(-c3ccc(NS(C)(=O)=O)cc3)c1)=NC(C)(C)C2.
What is the InChIKey of N-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide?
The InChIKey is MQUICNSDMPGXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-28(2)16-21-15-24(34-5)27-23(17-29(3,4)35-27)25(21)26(30-28)20-9-7-8-19(14-20)18-10-12-22(13-11-18)31-36(6,32)33/h7-15,31H,16-17H2,1-6H3.
What are the key properties of N-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide?
N-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide has a molecular weight of 504.65 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 22344007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).