[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C23H21ClN2O3S — CID 58211024

IUPAC[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1cccc(Cl)c1S(=O)(=O)Cc1cccc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C23H21ClN2O3S/c1-16-6-4-10-20(24)22(16)30(28,29)15-19-9-5-11-21(25-19)23(27)26-13-12-17-7-2-3-8-18(17)14-26/h2-11H,12-15H2,1H3
InChIKeyIJMRKUCDJXMNDO-UHFFFAOYSA-N
MW440.95 g/mol
LogP4.22
Rot. Bonds4

About [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 58211024) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID58211024
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC Name[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1cccc(Cl)c1S(=O)(=O)Cc1cccc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C23H21ClN2O3S/c1-16-6-4-10-20(24)22(16)30(28,29)15-19-9-5-11-21(25-19)23(27)26-13-12-17-7-2-3-8-18(17)14-26/h2-11H,12-15H2,1H3
InChIKeyIJMRKUCDJXMNDO-UHFFFAOYSA-N
XLogP4.22
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58210677
azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211013
[6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 143311261
azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211502
N-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxamide
CID 109098517
[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109096664
3,4-dihydro-1H-isoquinolin-2-yl-[6-(ethylamino)-2-pyridinyl]methanone
CID 62238754
3,4-dihydro-1H-isoquinolin-2-yl-(6-hydrazinyl-2-pyridinyl)methanone
CID 62248838
3,4-dihydro-1H-isoquinolin-2-yl-[6-(propan-2-ylamino)-2-pyridinyl]methanone
CID 84570258
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 109097816
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-propan-2-ylphenyl)pyridine-2-carboxamide
CID 109098513
3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 109371723

Frequently Asked Questions

What is the IUPAC name of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 58211024) is [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1cccc(Cl)c1S(=O)(=O)Cc1cccc(C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is IJMRKUCDJXMNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-16-6-4-10-20(24)22(16)30(28,29)15-19-9-5-11-21(25-19)23(27)26-13-12-17-7-2-3-8-18(17)14-26/h2-11H,12-15H2,1H3.
What are the key properties of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 440.95 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 58211024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).