5-(8-chloro-6-cyano-3,4-dihydro-2H-quinolin-1-yl)-N-(2-chloro-4-methylsulfonylphenyl)-5-oxopentanamide

C22H21Cl2N3O4S — CID 69406923

IUPAC5-(8-chloro-6-cyano-3,4-dihydro-2H-quinolin-1-yl)-N-(2-chloro-4-methylsulfonylphenyl)-5-oxopentanamide
SMILESCS(=O)(=O)c1ccc(NC(=O)CCCC(=O)N2CCCc3cc(C#N)cc(Cl)c32)c(Cl)c1
InChIInChI=1S/C22H21Cl2N3O4S/c1-32(30,31)16-7-8-19(17(23)12-16)26-20(28)5-2-6-21(29)27-9-3-4-15-10-14(13-25)11-18(24)22(15)27/h7-8,10-12H,2-6,9H2,1H3,(H,26,28)
InChIKeyCNDZFSIODHXPCG-UHFFFAOYSA-N
MW494.40 g/mol
LogP4.36
Rot. Bonds6

About 5-(8-chloro-6-cyano-3,4-dihydro-2H-quinolin-1-yl)-N-(2-chloro-4-methylsulfonylphenyl)-5-oxopentanamide

5-(8-chloro-6-cyano-3,4-dihydro-2H-quinolin-1-yl)-N-(2-chloro-4-methylsulfonylphenyl)-5-oxopentanamide (PubChem CID 69406923) has the molecular formula C22H21Cl2N3O4S and a molecular weight of 494.40 g/mol. Its IUPAC name is 5-(8-chloro-6-cyano-3,4-dihydro-2H-quinolin-1-yl)-N-(2-chloro-4-methylsulfonylphenyl)-5-oxopentanamide.

Molecular Properties

Compound Name5-(8-chloro-6-cyano-3,4-dihydro-2H-quinolin-1-yl)-N-(2-chloro-4-methylsulfonylphenyl)-5-oxopentanamide
PubChem CID69406923
Molecular FormulaC22H21Cl2N3O4S
Molecular Weight494.40 g/mol
Exact Mass493.06
IUPAC Name5-(8-chloro-6-cyano-3,4-dihydro-2H-quinolin-1-yl)-N-(2-chloro-4-methylsulfonylphenyl)-5-oxopentanamide
SMILESCS(=O)(=O)c1ccc(NC(=O)CCCC(=O)N2CCCc3cc(C#N)cc(Cl)c32)c(Cl)c1
InChIInChI=1S/C22H21Cl2N3O4S/c1-32(30,31)16-7-8-19(17(23)12-16)26-20(28)5-2-6-21(29)27-9-3-4-15-10-14(13-25)11-18(24)22(15)27/h7-8,10-12H,2-6,9H2,1H3,(H,26,28)
InChIKeyCNDZFSIODHXPCG-UHFFFAOYSA-N
XLogP4.36
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloro-6-cyano-3,4-dihydro-2H-quinolin-1-yl)-N-(2-chloro-4-methylsulfonylphenyl)-5-oxopentanamide?
The IUPAC name of 5-(8-chloro-6-cyano-3,4-dihydro-2H-quinolin-1-yl)-N-(2-chloro-4-methylsulfonylphenyl)-5-oxopentanamide (CID 69406923) is 5-(8-chloro-6-cyano-3,4-dihydro-2H-quinolin-1-yl)-N-(2-chloro-4-methylsulfonylphenyl)-5-oxopentanamide.
What is the SMILES notation for 5-(8-chloro-6-cyano-3,4-dihydro-2H-quinolin-1-yl)-N-(2-chloro-4-methylsulfonylphenyl)-5-oxopentanamide?
The canonical SMILES for 5-(8-chloro-6-cyano-3,4-dihydro-2H-quinolin-1-yl)-N-(2-chloro-4-methylsulfonylphenyl)-5-oxopentanamide is CS(=O)(=O)c1ccc(NC(=O)CCCC(=O)N2CCCc3cc(C#N)cc(Cl)c32)c(Cl)c1.
What is the InChIKey of 5-(8-chloro-6-cyano-3,4-dihydro-2H-quinolin-1-yl)-N-(2-chloro-4-methylsulfonylphenyl)-5-oxopentanamide?
The InChIKey is CNDZFSIODHXPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4S/c1-32(30,31)16-7-8-19(17(23)12-16)26-20(28)5-2-6-21(29)27-9-3-4-15-10-14(13-25)11-18(24)22(15)27/h7-8,10-12H,2-6,9H2,1H3,(H,26,28).
What are the key properties of 5-(8-chloro-6-cyano-3,4-dihydro-2H-quinolin-1-yl)-N-(2-chloro-4-methylsulfonylphenyl)-5-oxopentanamide?
5-(8-chloro-6-cyano-3,4-dihydro-2H-quinolin-1-yl)-N-(2-chloro-4-methylsulfonylphenyl)-5-oxopentanamide has a molecular weight of 494.40 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloro-6-cyano-3,4-dihydro-2H-quinolin-1-yl)-N-(2-chloro-4-methylsulfonylphenyl)-5-oxopentanamide is sourced from PubChem (CID 69406923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).