2-[3-(benzenesulfonyl)-6-methyl-4-oxoquinolin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide

C25H21ClN2O5S — CID 2136339

IUPAC2-[3-(benzenesulfonyl)-6-methyl-4-oxoquinolin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(C)ccc32)cc1Cl
InChIInChI=1S/C25H21ClN2O5S/c1-16-8-10-21-19(12-16)25(30)23(34(31,32)18-6-4-3-5-7-18)14-28(21)15-24(29)27-17-9-11-22(33-2)20(26)13-17/h3-14H,15H2,1-2H3,(H,27,29)
InChIKeyCZUAMMZQQKJYNQ-UHFFFAOYSA-N
MW496.97 g/mol
LogP4.44
Rot. Bonds6

About 2-[3-(benzenesulfonyl)-6-methyl-4-oxoquinolin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide

2-[3-(benzenesulfonyl)-6-methyl-4-oxoquinolin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (PubChem CID 2136339) has the molecular formula C25H21ClN2O5S and a molecular weight of 496.97 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-6-methyl-4-oxoquinolin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-6-methyl-4-oxoquinolin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
PubChem CID2136339
Molecular FormulaC25H21ClN2O5S
Molecular Weight496.97 g/mol
Exact Mass496.09
IUPAC Name2-[3-(benzenesulfonyl)-6-methyl-4-oxoquinolin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(C)ccc32)cc1Cl
InChIInChI=1S/C25H21ClN2O5S/c1-16-8-10-21-19(12-16)25(30)23(34(31,32)18-6-4-3-5-7-18)14-28(21)15-24(29)27-17-9-11-22(33-2)20(26)13-17/h3-14H,15H2,1-2H3,(H,27,29)
InChIKeyCZUAMMZQQKJYNQ-UHFFFAOYSA-N
XLogP4.44
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-6-methyl-4-oxoquinolin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(benzenesulfonyl)-6-methyl-4-oxoquinolin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (CID 2136339) is 2-[3-(benzenesulfonyl)-6-methyl-4-oxoquinolin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-6-methyl-4-oxoquinolin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(benzenesulfonyl)-6-methyl-4-oxoquinolin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(C)ccc32)cc1Cl.
What is the InChIKey of 2-[3-(benzenesulfonyl)-6-methyl-4-oxoquinolin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The InChIKey is CZUAMMZQQKJYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5S/c1-16-8-10-21-19(12-16)25(30)23(34(31,32)18-6-4-3-5-7-18)14-28(21)15-24(29)27-17-9-11-22(33-2)20(26)13-17/h3-14H,15H2,1-2H3,(H,27,29).
What are the key properties of 2-[3-(benzenesulfonyl)-6-methyl-4-oxoquinolin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
2-[3-(benzenesulfonyl)-6-methyl-4-oxoquinolin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide has a molecular weight of 496.97 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-6-methyl-4-oxoquinolin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 2136339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).