[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate

C23H22ClFN2O5S — CID 123765067

IUPAC[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate
SMILESCc1cc(Cl)ccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(OS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H22ClFN2O5S/c1-14-10-17(24)6-7-18(14)19(12-21(26-29)16-5-9-23(28)27(2)13-16)15-4-8-22(20(25)11-15)32-33(3,30)31/h4-11,13,19,21H,12H2,1-3H3
InChIKeyVZAHDTXOVMDFRY-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.85
Rot. Bonds8

About [4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate

[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate (PubChem CID 123765067) has the molecular formula C23H22ClFN2O5S and a molecular weight of 492.96 g/mol. Its IUPAC name is [4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate
PubChem CID123765067
Molecular FormulaC23H22ClFN2O5S
Molecular Weight492.96 g/mol
Exact Mass492.09
IUPAC Name[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate
SMILESCc1cc(Cl)ccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(OS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H22ClFN2O5S/c1-14-10-17(24)6-7-18(14)19(12-21(26-29)16-5-9-23(28)27(2)13-16)15-4-8-22(20(25)11-15)32-33(3,30)31/h4-11,13,19,21H,12H2,1-3H3
InChIKeyVZAHDTXOVMDFRY-UHFFFAOYSA-N
XLogP4.85
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate?
The IUPAC name of [4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate (CID 123765067) is [4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate.
What is the SMILES notation for [4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate?
The canonical SMILES for [4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate is Cc1cc(Cl)ccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(OS(C)(=O)=O)c(F)c1.
What is the InChIKey of [4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate?
The InChIKey is VZAHDTXOVMDFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O5S/c1-14-10-17(24)6-7-18(14)19(12-21(26-29)16-5-9-23(28)27(2)13-16)15-4-8-22(20(25)11-15)32-33(3,30)31/h4-11,13,19,21H,12H2,1-3H3.
What are the key properties of [4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate?
[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate has a molecular weight of 492.96 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate is sourced from PubChem (CID 123765067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).