N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide

C27H27ClN2O5S — CID 118143436

IUPACN-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
SMILESCOCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(n2)CCC(C)(c2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C27H27ClN2O5S/c1-27(19-5-7-20(28)8-6-19)14-13-23-22(26(27)32)11-12-24(29-23)30-25(31)17-18-3-9-21(10-4-18)36(33,34)16-15-35-2/h3-12H,13-17H2,1-2H3,(H,29,30,31)
InChIKeyYUEWAHQDKYLMFV-UHFFFAOYSA-N
MW527.04 g/mol
LogP4.42
Rot. Bonds8

About N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide

N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide (PubChem CID 118143436) has the molecular formula C27H27ClN2O5S and a molecular weight of 527.04 g/mol. Its IUPAC name is N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
PubChem CID118143436
Molecular FormulaC27H27ClN2O5S
Molecular Weight527.04 g/mol
Exact Mass526.13
IUPAC NameN-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
SMILESCOCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(n2)CCC(C)(c2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C27H27ClN2O5S/c1-27(19-5-7-20(28)8-6-19)14-13-23-22(26(27)32)11-12-24(29-23)30-25(31)17-18-3-9-21(10-4-18)36(33,34)16-15-35-2/h3-12H,13-17H2,1-2H3,(H,29,30,31)
InChIKeyYUEWAHQDKYLMFV-UHFFFAOYSA-N
XLogP4.42
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.04
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide?
The IUPAC name of N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide (CID 118143436) is N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide.
What is the SMILES notation for N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide?
The canonical SMILES for N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide is COCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(n2)CCC(C)(c2ccc(Cl)cc2)C3=O)cc1.
What is the InChIKey of N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide?
The InChIKey is YUEWAHQDKYLMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O5S/c1-27(19-5-7-20(28)8-6-19)14-13-23-22(26(27)32)11-12-24(29-23)30-25(31)17-18-3-9-21(10-4-18)36(33,34)16-15-35-2/h3-12H,13-17H2,1-2H3,(H,29,30,31).
What are the key properties of N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide?
N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide has a molecular weight of 527.04 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 118143436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).