3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

C26H27FN2O5S — CID 16930290

IUPAC3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(F)cc2)CC3)cc1OCC
InChIInChI=1S/C26H27FN2O5S/c1-3-33-24-12-6-19(16-25(24)34-4-2)26(30)28-22-9-5-18-13-14-29(17-20(18)15-22)35(31,32)23-10-7-21(27)8-11-23/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,28,30)
InChIKeyDZYXCEYBXXWAOZ-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.62
Rot. Bonds8

About 3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (PubChem CID 16930290) has the molecular formula C26H27FN2O5S and a molecular weight of 498.58 g/mol. Its IUPAC name is 3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
PubChem CID16930290
Molecular FormulaC26H27FN2O5S
Molecular Weight498.58 g/mol
Exact Mass498.16
IUPAC Name3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(F)cc2)CC3)cc1OCC
InChIInChI=1S/C26H27FN2O5S/c1-3-33-24-12-6-19(16-25(24)34-4-2)26(30)28-22-9-5-18-13-14-29(17-20(18)15-22)35(31,32)23-10-7-21(27)8-11-23/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,28,30)
InChIKeyDZYXCEYBXXWAOZ-UHFFFAOYSA-N
XLogP4.62
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034857
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-butoxybenzamide
CID 16930710
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide
CID 16943640
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide
CID 16930505
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]furan-2-carboxamide
CID 16930286
4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930119
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dimethylbenzamide
CID 16930767
2-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930837
3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931041
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide
CID 16930802
3,4-diethoxy-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 27655748
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide
CID 16930392

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The IUPAC name of 3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (CID 16930290) is 3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is CCOc1ccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(F)cc2)CC3)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The InChIKey is DZYXCEYBXXWAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O5S/c1-3-33-24-12-6-19(16-25(24)34-4-2)26(30)28-22-9-5-18-13-14-29(17-20(18)15-22)35(31,32)23-10-7-21(27)8-11-23/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,28,30).
What are the key properties of 3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide has a molecular weight of 498.58 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is sourced from PubChem (CID 16930290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).