3,4-dihydro-1H-isoquinolin-2-yl-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]methanone

C22H21NO4S — CID 6619504

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1
InChIInChI=1S/C22H21NO4S/c1-16-6-9-20(10-7-16)28(25,26)15-19-8-11-21(27-19)22(24)23-13-12-17-4-2-3-5-18(17)14-23/h2-11H,12-15H2,1H3
InChIKeyPCLKELCJLBFQCW-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.76
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]methanone (PubChem CID 6619504) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]methanone
PubChem CID6619504
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1
InChIInChI=1S/C22H21NO4S/c1-16-6-9-20(10-7-16)28(25,26)15-19-8-11-21(27-19)22(24)23-13-12-17-4-2-3-5-18(17)14-23/h2-11H,12-15H2,1H3
InChIKeyPCLKELCJLBFQCW-UHFFFAOYSA-N
XLogP3.76
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-5-[(phenylthio)methyl]-2-furamide
CID 2146639
N-butyl-5-{[(4-methylphenyl)sulfonyl]methyl}-2-furamide
CID 20859591
1-[(3,4-Dimethylphenyl)sulfonyl]-4-(2-furoyl)piperazine
CID 712595
1-(2-Furoyl)-4-[phenyl(phenylthio)acetyl]piperazine
CID 2963273
[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2997951
N-(4-fluorobenzyl)-5-{[(2-fluorobenzyl)sulfonyl]methyl}-2-furamide
CID 3236852
5-{[(2-methylbenzyl)sulfonyl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-furamide
CID 3238723
N-(4-fluorobenzyl)-5-{[(4-fluorobenzyl)sulfonyl]methyl}-2-furamide
CID 3239272
1-(2,5-Dimethylphenyl)-4-(5-{[(4-methylphenyl)sulfonyl]methyl}-2-furoyl)piperazine
CID 3240980
1-(2,3-Dimethylphenyl)-4-(5-{[(2-methylphenyl)sulfonyl]methyl}-2-furoyl)piperazine
CID 3241476
5-{[(4-methylbenzyl)sulfonyl]methyl}-N-(3-morpholin-4-ylpropyl)-2-furamide
CID 3241889
N-(2-furylmethyl)-5-{[(2-methylbenzyl)sulfonyl]methyl}-2-furamide
CID 3242263

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]methanone (CID 6619504) is 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]methanone is Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]methanone?
The InChIKey is PCLKELCJLBFQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-16-6-9-20(10-7-16)28(25,26)15-19-8-11-21(27-19)22(24)23-13-12-17-4-2-3-5-18(17)14-23/h2-11H,12-15H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]methanone has a molecular weight of 395.48 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 6619504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).