N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide

C27H23ClN2O5S — CID 118601600

IUPACN-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide
SMILESC=C(OC)c1c(CNC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C27H23ClN2O5S/c1-17(35-2)25-23(16-29-27(32)18-9-12-21(13-10-18)36(3,33)34)26(31)22-14-11-19(28)15-24(22)30(25)20-7-5-4-6-8-20/h4-15H,1,16H2,2-3H3,(H,29,32)
InChIKeyLYAPNFWQOCQOSS-UHFFFAOYSA-N
MW523.01 g/mol
LogP4.59
Rot. Bonds7

About N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide

N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide (PubChem CID 118601600) has the molecular formula C27H23ClN2O5S and a molecular weight of 523.01 g/mol. Its IUPAC name is N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide
PubChem CID118601600
Molecular FormulaC27H23ClN2O5S
Molecular Weight523.01 g/mol
Exact Mass522.10
IUPAC NameN-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide
SMILESC=C(OC)c1c(CNC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C27H23ClN2O5S/c1-17(35-2)25-23(16-29-27(32)18-9-12-21(13-10-18)36(3,33)34)26(31)22-14-11-19(28)15-24(22)30(25)20-7-5-4-6-8-20/h4-15H,1,16H2,2-3H3,(H,29,32)
InChIKeyLYAPNFWQOCQOSS-UHFFFAOYSA-N
XLogP4.59
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.01
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

7-Chloro-4-oxo-1-phenyl-3-[4-(piperazine-1-sulfonyl)-benzyl]-1,4-dihydroquinoline-2-carboxylic acid methyl ester
CID 25182113
7-Chloro-1,4-dihydro-3-[[4-[(methylamino)sulfonyl]phenyl] methyl]-4-oxo-1-phenyl-2-quinolinecarboxylic acid methyl ester
CID 59846267
7-Chloro-3-{[(4-methanesulfonyl-benzoyl)-methyl-amino]-methyl}-4-oxo-1-phenyl-1,4-dihydro-quinoline-2-carboxylic acid methyl ester
CID 71208193
7-Chloro-3-[(benzoylamino)-methyl]-4-oxo-1-phenyl-1,4-dihydro-quinoline-2-carboxylic acid methyl ester
CID 71208262
Methyl 7-chloro-3-[[[4-(methylcarbamoyl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208279
7-Chloro-3-[(4-methanesulfonyl-benzoylamino)-methyl]-4-oxo-1-phenyl-1,4-di-hydro-quinoline-2-carboxylic acid dimethylamide
CID 71208292
7-Chloro-3-[(4-methanesulfonyl-benzoylamino)-methyl]-4-oxo-1-phenyl-1,4-dihydro-quin-oline-2-carboxylic acid methyl ester
CID 71208377
Methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate
CID 71208509
7-Chloro-3-[(4-chloro-benzoylamino)-methyl]-4-oxo-1-phenyl-1,4-dihydro-quinoline-2-carboxylic acid methyl ester
CID 71208661
Methyl 3-[[(4-carbamoylbenzoyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208759
Methyl 7-chloro-3-[[(1-methylsulfonylpiperidine-4-carbonyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208925
N-(3-chloro-4-fluorophenyl)-2-(3-((4-ethylphenyl)sulfonyl)-4-oxoquinolin-1(4H)-yl)acetamide
CID 16009471

Frequently Asked Questions

What is the IUPAC name of N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide (CID 118601600) is N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide is C=C(OC)c1c(CNC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide?
The InChIKey is LYAPNFWQOCQOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5S/c1-17(35-2)25-23(16-29-27(32)18-9-12-21(13-10-18)36(3,33)34)26(31)22-14-11-19(28)15-24(22)30(25)20-7-5-4-6-8-20/h4-15H,1,16H2,2-3H3,(H,29,32).
What are the key properties of N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide?
N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide has a molecular weight of 523.01 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 118601600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).