[4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate

C27H23FN2O4S — CID 15604882

IUPAC[4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(-c2cccc(F)c2)nc2ccccc2c1C(=O)NC(c1ccccc1)C1CC1
InChIInChI=1S/C27H23FN2O4S/c1-35(32,33)34-26-23(27(31)30-24(18-14-15-18)17-8-3-2-4-9-17)21-12-5-6-13-22(21)29-25(26)19-10-7-11-20(28)16-19/h2-13,16,18,24H,14-15H2,1H3,(H,30,31)
InChIKeyILADJMBEWLGVNR-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.26
Rot. Bonds7

About [4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate

[4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate (PubChem CID 15604882) has the molecular formula C27H23FN2O4S and a molecular weight of 490.56 g/mol. Its IUPAC name is [4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate
PubChem CID15604882
Molecular FormulaC27H23FN2O4S
Molecular Weight490.56 g/mol
Exact Mass490.14
IUPAC Name[4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(-c2cccc(F)c2)nc2ccccc2c1C(=O)NC(c1ccccc1)C1CC1
InChIInChI=1S/C27H23FN2O4S/c1-35(32,33)34-26-23(27(31)30-24(18-14-15-18)17-8-3-2-4-9-17)21-12-5-6-13-22(21)29-25(26)19-10-7-11-20(28)16-19/h2-13,16,18,24H,14-15H2,1H3,(H,30,31)
InChIKeyILADJMBEWLGVNR-UHFFFAOYSA-N
XLogP5.26
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate?
The IUPAC name of [4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate (CID 15604882) is [4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate.
What is the SMILES notation for [4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate?
The canonical SMILES for [4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate is CS(=O)(=O)Oc1c(-c2cccc(F)c2)nc2ccccc2c1C(=O)NC(c1ccccc1)C1CC1.
What is the InChIKey of [4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate?
The InChIKey is ILADJMBEWLGVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O4S/c1-35(32,33)34-26-23(27(31)30-24(18-14-15-18)17-8-3-2-4-9-17)21-12-5-6-13-22(21)29-25(26)19-10-7-11-20(28)16-19/h2-13,16,18,24H,14-15H2,1H3,(H,30,31).
What are the key properties of [4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate?
[4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate has a molecular weight of 490.56 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate is sourced from PubChem (CID 15604882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).