N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide

C23H24N2O4S — CID 92700548

IUPACN-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NCc2ccco2)cc1
InChIInChI=1S/C23H24N2O4S/c1-17-8-10-20(11-9-17)30(27,28)25-13-12-18-5-2-3-7-21(18)22(25)15-23(26)24-16-19-6-4-14-29-19/h2-11,14,22H,12-13,15-16H2,1H3,(H,24,26)/t22-/m0/s1
InChIKeyPUEBCMSYQZBTRS-QFIPXVFZSA-N
MW424.52 g/mol
LogP3.58
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide

N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (PubChem CID 92700548) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
PubChem CID92700548
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC NameN-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NCc2ccco2)cc1
InChIInChI=1S/C23H24N2O4S/c1-17-8-10-20(11-9-17)30(27,28)25-13-12-18-5-2-3-7-21(18)22(25)15-23(26)24-16-19-6-4-14-29-19/h2-11,14,22H,12-13,15-16H2,1H3,(H,24,26)/t22-/m0/s1
InChIKeyPUEBCMSYQZBTRS-QFIPXVFZSA-N
XLogP3.58
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-methylbutyl)-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012633
N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076203
2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 53070958
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860
N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012638
N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92699924
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
N-[3-[cyclohexyl(methyl)amino]propyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076182
2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 53071005

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (CID 92700548) is N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NCc2ccco2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The InChIKey is PUEBCMSYQZBTRS-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-17-8-10-20(11-9-17)30(27,28)25-13-12-18-5-2-3-7-21(18)22(25)15-23(26)24-16-19-6-4-14-29-19/h2-11,14,22H,12-13,15-16H2,1H3,(H,24,26)/t22-/m0/s1.
What are the key properties of N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide has a molecular weight of 424.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is sourced from PubChem (CID 92700548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).