2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide

C26H29N3O5S — CID 53071005

IUPAC2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCc2ccccc2C1CC(=O)NCc1ccc(C)o1
InChIInChI=1S/C26H29N3O5S/c1-17-8-11-23(28-19(3)30)25(14-17)35(32,33)29-13-12-20-6-4-5-7-22(20)24(29)15-26(31)27-16-21-10-9-18(2)34-21/h4-11,14,24H,12-13,15-16H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyVRCJLEZOCBJWLT-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.85
Rot. Bonds7

About 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide

2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 53071005) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
PubChem CID53071005
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCc2ccccc2C1CC(=O)NCc1ccc(C)o1
InChIInChI=1S/C26H29N3O5S/c1-17-8-11-23(28-19(3)30)25(14-17)35(32,33)29-13-12-20-6-4-5-7-22(20)24(29)15-26(31)27-16-21-10-9-18(2)34-21/h4-11,14,24H,12-13,15-16H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyVRCJLEZOCBJWLT-UHFFFAOYSA-N
XLogP3.85
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53071001
2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide
CID 53012720
N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700548
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
N-[(4-ethylphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012658
N-[(2-fluorophenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012649
N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076203
N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012638
N-(3-methylbutyl)-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012633
2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 53070958
2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53034838
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The IUPAC name of 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 53071005) is 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The canonical SMILES for 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide is CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCc2ccccc2C1CC(=O)NCc1ccc(C)o1.
What is the InChIKey of 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The InChIKey is VRCJLEZOCBJWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-17-8-11-23(28-19(3)30)25(14-17)35(32,33)29-13-12-20-6-4-5-7-22(20)24(29)15-26(31)27-16-21-10-9-18(2)34-21/h4-11,14,24H,12-13,15-16H2,1-3H3,(H,27,31)(H,28,30).
What are the key properties of 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 495.60 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 53071005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).