2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide

C28H30N2O6S — CID 90771338

IUPAC2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(NS(=O)(=O)c3cc(OC)ccc3OC)c1)=NC(C)(C)C2
InChIInChI=1S/C28H30N2O6S/c1-28(2)17-19-9-10-21(34-3)14-23(19)24(29-28)16-25(31)18-7-6-8-20(13-18)30-37(32,33)27-15-22(35-4)11-12-26(27)36-5/h6-15,30H,16-17H2,1-5H3
InChIKeyPRVBPURFLTWXGG-UHFFFAOYSA-N
MW522.62 g/mol
LogP4.91
Rot. Bonds9

About 2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide

2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide (PubChem CID 90771338) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is 2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide
PubChem CID90771338
Molecular FormulaC28H30N2O6S
Molecular Weight522.62 g/mol
Exact Mass522.18
IUPAC Name2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(NS(=O)(=O)c3cc(OC)ccc3OC)c1)=NC(C)(C)C2
InChIInChI=1S/C28H30N2O6S/c1-28(2)17-19-9-10-21(34-3)14-23(19)24(29-28)16-25(31)18-7-6-8-20(13-18)30-37(32,33)27-15-22(35-4)11-12-26(27)36-5/h6-15,30H,16-17H2,1-5H3
InChIKeyPRVBPURFLTWXGG-UHFFFAOYSA-N
XLogP4.91
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide with MolForge

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Related Compounds

N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide
CID 91032324
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpropanamide
CID 90769480
3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91178030
prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate
CID 91290532
3,5-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91123213
2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90696669
2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91157801
2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91445722
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 91606061
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide
CID 91057585
3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-4-propan-2-ylsulfonylthiophene-2-carboxamide
CID 91470374
3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide
CID 90723525

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide (CID 90771338) is 2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide is COc1ccc2c(c1)C(CC(=O)c1cccc(NS(=O)(=O)c3cc(OC)ccc3OC)c1)=NC(C)(C)C2.
What is the InChIKey of 2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide?
The InChIKey is PRVBPURFLTWXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6S/c1-28(2)17-19-9-10-21(34-3)14-23(19)24(29-28)16-25(31)18-7-6-8-20(13-18)30-37(32,33)27-15-22(35-4)11-12-26(27)36-5/h6-15,30H,16-17H2,1-5H3.
What are the key properties of 2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide?
2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide has a molecular weight of 522.62 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 90771338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).