2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide

C20H23ClN2O4S — CID 86878392

IUPAC2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide
SMILESCc1ccc(Cl)c(OC(C)C(=O)Nc2cccc3c2CCN(S(C)(=O)=O)C3)c1
InChIInChI=1S/C20H23ClN2O4S/c1-13-7-8-17(21)19(11-13)27-14(2)20(24)22-18-6-4-5-15-12-23(28(3,25)26)10-9-16(15)18/h4-8,11,14H,9-10,12H2,1-3H3,(H,22,24)
InChIKeyHMSVMWKLRPLOPF-UHFFFAOYSA-N
MW422.93 g/mol
LogP3.37
Rot. Bonds5

About 2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide

2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide (PubChem CID 86878392) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide.

Molecular Properties

Compound Name2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide
PubChem CID86878392
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide
SMILESCc1ccc(Cl)c(OC(C)C(=O)Nc2cccc3c2CCN(S(C)(=O)=O)C3)c1
InChIInChI=1S/C20H23ClN2O4S/c1-13-7-8-17(21)19(11-13)27-14(2)20(24)22-18-6-4-5-15-12-23(28(3,25)26)10-9-16(15)18/h4-8,11,14H,9-10,12H2,1-3H3,(H,22,24)
InChIKeyHMSVMWKLRPLOPF-UHFFFAOYSA-N
XLogP3.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2-chloro-5-methylphenoxy)-N-phenylpropanamide
CID 7642896
4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide
CID 86897613
1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880487
2-(2-chloro-5-methylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
CID 120883141
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide
CID 86878478
2-(2-chloro-5-methylphenoxy)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide
CID 75451729
3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide
CID 57493289
N-(4-aminophenyl)-2-(2-chloro-5-methylphenoxy)propanamide
CID 43364367
2-(2-chlorophenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 4931956
(2R)-N-(2-chlorophenyl)-2-(2,5-dichlorophenoxy)propanamide
CID 903590
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide
CID 86878500
3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide
CID 86878385

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide?
The IUPAC name of 2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide (CID 86878392) is 2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide.
What is the SMILES notation for 2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide?
The canonical SMILES for 2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide is Cc1ccc(Cl)c(OC(C)C(=O)Nc2cccc3c2CCN(S(C)(=O)=O)C3)c1.
What is the InChIKey of 2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide?
The InChIKey is HMSVMWKLRPLOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-13-7-8-17(21)19(11-13)27-14(2)20(24)22-18-6-4-5-15-12-23(28(3,25)26)10-9-16(15)18/h4-8,11,14H,9-10,12H2,1-3H3,(H,22,24).
What are the key properties of 2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide?
2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide has a molecular weight of 422.93 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide is sourced from PubChem (CID 86878392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).