methyl 7-chloro-4-oxo-1-phenyl-3-[(4-piperazin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxylate

C28H26ClN3O5S — CID 25182113

IUPACmethyl 7-chloro-4-oxo-1-phenyl-3-[(4-piperazin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(S(=O)(=O)N3CCNCC3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C28H26ClN3O5S/c1-37-28(34)26-24(17-19-7-10-22(11-8-19)38(35,36)31-15-13-30-14-16-31)27(33)23-12-9-20(29)18-25(23)32(26)21-5-3-2-4-6-21/h2-12,18,30H,13-17H2,1H3
InChIKeySTJJPAKEFZQZGB-UHFFFAOYSA-N
MW552.05 g/mol
LogP3.62
Rot. Bonds6

About methyl 7-chloro-4-oxo-1-phenyl-3-[(4-piperazin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxylate

methyl 7-chloro-4-oxo-1-phenyl-3-[(4-piperazin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxylate (PubChem CID 25182113) has the molecular formula C28H26ClN3O5S and a molecular weight of 552.05 g/mol. Its IUPAC name is methyl 7-chloro-4-oxo-1-phenyl-3-[(4-piperazin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-4-oxo-1-phenyl-3-[(4-piperazin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxylate
PubChem CID25182113
Molecular FormulaC28H26ClN3O5S
Molecular Weight552.05 g/mol
Exact Mass551.13
IUPAC Namemethyl 7-chloro-4-oxo-1-phenyl-3-[(4-piperazin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(S(=O)(=O)N3CCNCC3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C28H26ClN3O5S/c1-37-28(34)26-24(17-19-7-10-22(11-8-19)38(35,36)31-15-13-30-14-16-31)27(33)23-12-9-20(29)18-25(23)32(26)21-5-3-2-4-6-21/h2-12,18,30H,13-17H2,1H3
InChIKeySTJJPAKEFZQZGB-UHFFFAOYSA-N
XLogP3.62
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.05
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 7-chloro-4-oxo-1-phenyl-3-[(4-piperazin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-4-oxo-1-phenyl-3-[(4-piperazin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-4-oxo-1-phenyl-3-[(4-piperazin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxylate (CID 25182113) is methyl 7-chloro-4-oxo-1-phenyl-3-[(4-piperazin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-4-oxo-1-phenyl-3-[(4-piperazin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-4-oxo-1-phenyl-3-[(4-piperazin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxylate is COC(=O)c1c(Cc2ccc(S(=O)(=O)N3CCNCC3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 7-chloro-4-oxo-1-phenyl-3-[(4-piperazin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxylate?
The InChIKey is STJJPAKEFZQZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O5S/c1-37-28(34)26-24(17-19-7-10-22(11-8-19)38(35,36)31-15-13-30-14-16-31)27(33)23-12-9-20(29)18-25(23)32(26)21-5-3-2-4-6-21/h2-12,18,30H,13-17H2,1H3.
What are the key properties of methyl 7-chloro-4-oxo-1-phenyl-3-[(4-piperazin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxylate?
methyl 7-chloro-4-oxo-1-phenyl-3-[(4-piperazin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxylate has a molecular weight of 552.05 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-4-oxo-1-phenyl-3-[(4-piperazin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxylate is sourced from PubChem (CID 25182113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).