2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide

C19H21ClN2O3S2 — CID 86878479

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
SMILESCS(=O)(=O)N1CCc2c(cccc2NC(=O)CSCc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H21ClN2O3S2/c1-27(24,25)22-10-9-17-15(11-22)3-2-4-18(17)21-19(23)13-26-12-14-5-7-16(20)8-6-14/h2-8H,9-13H2,1H3,(H,21,23)
InChIKeyIXNPOIJGKPCQAR-UHFFFAOYSA-N
MW424.98 g/mol
LogP3.53
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide (PubChem CID 86878479) has the molecular formula C19H21ClN2O3S2 and a molecular weight of 424.98 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
PubChem CID86878479
Molecular FormulaC19H21ClN2O3S2
Molecular Weight424.98 g/mol
Exact Mass424.07
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
SMILESCS(=O)(=O)N1CCc2c(cccc2NC(=O)CSCc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H21ClN2O3S2/c1-27(24,25)22-10-9-17-15(11-22)3-2-4-18(17)21-19(23)13-26-12-14-5-7-16(20)8-6-14/h2-8H,9-13H2,1H3,(H,21,23)
InChIKeyIXNPOIJGKPCQAR-UHFFFAOYSA-N
XLogP3.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 8580172
N-(2-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 1278117
4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide
CID 86897613
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880478
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide
CID 167884999
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide
CID 86878500
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 86883506
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea
CID 86899650
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 875754
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2075755
2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide
CID 86878392
2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide
CID 86878454

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide (CID 86878479) is 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide is CS(=O)(=O)N1CCc2c(cccc2NC(=O)CSCc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide?
The InChIKey is IXNPOIJGKPCQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S2/c1-27(24,25)22-10-9-17-15(11-22)3-2-4-18(17)21-19(23)13-26-12-14-5-7-16(20)8-6-14/h2-8H,9-13H2,1H3,(H,21,23).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide has a molecular weight of 424.98 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide is sourced from PubChem (CID 86878479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).