(3-acetyl-8-chloro-2-methylsulfanyl-5-nitroquinolin-4-yl) methanesulfonate

C13H11ClN2O6S2 — CID 24971045

IUPAC(3-acetyl-8-chloro-2-methylsulfanyl-5-nitroquinolin-4-yl) methanesulfonate
SMILESCSc1nc2c(Cl)ccc([N+](=O)[O-])c2c(OS(C)(=O)=O)c1C(C)=O
InChIInChI=1S/C13H11ClN2O6S2/c1-6(17)9-12(22-24(3,20)21)10-8(16(18)19)5-4-7(14)11(10)15-13(9)23-2/h4-5H,1-3H3
InChIKeyAETDYBCKBPLJHJ-UHFFFAOYSA-N
MW390.83 g/mol
LogP3.06
Rot. Bonds5

About (3-acetyl-8-chloro-2-methylsulfanyl-5-nitroquinolin-4-yl) methanesulfonate

(3-acetyl-8-chloro-2-methylsulfanyl-5-nitroquinolin-4-yl) methanesulfonate (PubChem CID 24971045) has the molecular formula C13H11ClN2O6S2 and a molecular weight of 390.83 g/mol. Its IUPAC name is (3-acetyl-8-chloro-2-methylsulfanyl-5-nitroquinolin-4-yl) methanesulfonate.

Molecular Properties

Compound Name(3-acetyl-8-chloro-2-methylsulfanyl-5-nitroquinolin-4-yl) methanesulfonate
PubChem CID24971045
Molecular FormulaC13H11ClN2O6S2
Molecular Weight390.83 g/mol
Exact Mass389.97
IUPAC Name(3-acetyl-8-chloro-2-methylsulfanyl-5-nitroquinolin-4-yl) methanesulfonate
SMILESCSc1nc2c(Cl)ccc([N+](=O)[O-])c2c(OS(C)(=O)=O)c1C(C)=O
InChIInChI=1S/C13H11ClN2O6S2/c1-6(17)9-12(22-24(3,20)21)10-8(16(18)19)5-4-7(14)11(10)15-13(9)23-2/h4-5H,1-3H3
InChIKeyAETDYBCKBPLJHJ-UHFFFAOYSA-N
XLogP3.06
TPSA116.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone
CID 171008037
8-chloro-2,3,4-trimethyl-5-nitroquinoline
CID 70613666
1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene
CID 91881182
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806
3-chloro-2-methyl-6-nitrobenzamide
CID 131072971
1-(6-bromo-2-chloro-3-nitrophenyl)ethanone
CID 131490838
1-(3-chloro-2-fluoro-6-nitrophenoxy)propan-2-one
CID 13188586
3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
1-chloro-2-fluoro-3-methoxy-4-nitrobenzene
CID 130615182
2-acetyl-3-methyl-6-nitrobenzonitrile
CID 170995724
N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide
CID 4270377

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-8-chloro-2-methylsulfanyl-5-nitroquinolin-4-yl) methanesulfonate?
The IUPAC name of (3-acetyl-8-chloro-2-methylsulfanyl-5-nitroquinolin-4-yl) methanesulfonate (CID 24971045) is (3-acetyl-8-chloro-2-methylsulfanyl-5-nitroquinolin-4-yl) methanesulfonate.
What is the SMILES notation for (3-acetyl-8-chloro-2-methylsulfanyl-5-nitroquinolin-4-yl) methanesulfonate?
The canonical SMILES for (3-acetyl-8-chloro-2-methylsulfanyl-5-nitroquinolin-4-yl) methanesulfonate is CSc1nc2c(Cl)ccc([N+](=O)[O-])c2c(OS(C)(=O)=O)c1C(C)=O.
What is the InChIKey of (3-acetyl-8-chloro-2-methylsulfanyl-5-nitroquinolin-4-yl) methanesulfonate?
The InChIKey is AETDYBCKBPLJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O6S2/c1-6(17)9-12(22-24(3,20)21)10-8(16(18)19)5-4-7(14)11(10)15-13(9)23-2/h4-5H,1-3H3.
What are the key properties of (3-acetyl-8-chloro-2-methylsulfanyl-5-nitroquinolin-4-yl) methanesulfonate?
(3-acetyl-8-chloro-2-methylsulfanyl-5-nitroquinolin-4-yl) methanesulfonate has a molecular weight of 390.83 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-8-chloro-2-methylsulfanyl-5-nitroquinolin-4-yl) methanesulfonate is sourced from PubChem (CID 24971045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).