2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methylsulfonylphenyl)quinoxaline-6-carboxamide

C28H24FN5O3S — CID 123836244

IUPAC2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methylsulfonylphenyl)quinoxaline-6-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c1
InChIInChI=1S/C28H24FN5O3S/c1-38(36,37)22-5-2-4-19(16-22)27-26(18-7-10-21(29)11-8-18)33-23-12-9-20(17-24(23)34-27)28(35)32-13-3-6-25-30-14-15-31-25/h2,4-5,7-12,14-17H,3,6,13H2,1H3,(H,30,31)(H,32,35)
InChIKeyYXQZVQZVGUHISU-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.59
Rot. Bonds8

About 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methylsulfonylphenyl)quinoxaline-6-carboxamide

2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methylsulfonylphenyl)quinoxaline-6-carboxamide (PubChem CID 123836244) has the molecular formula C28H24FN5O3S and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methylsulfonylphenyl)quinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methylsulfonylphenyl)quinoxaline-6-carboxamide
PubChem CID123836244
Molecular FormulaC28H24FN5O3S
Molecular Weight529.60 g/mol
Exact Mass529.16
IUPAC Name2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methylsulfonylphenyl)quinoxaline-6-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c1
InChIInChI=1S/C28H24FN5O3S/c1-38(36,37)22-5-2-4-19(16-22)27-26(18-7-10-21(29)11-8-18)33-23-12-9-20(17-24(23)34-27)28(35)32-13-3-6-25-30-14-15-31-25/h2,4-5,7-12,14-17H,3,6,13H2,1H3,(H,30,31)(H,32,35)
InChIKeyYXQZVQZVGUHISU-UHFFFAOYSA-N
XLogP4.59
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methylsulfonylphenyl)quinoxaline-6-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methylsulfonylphenyl)quinoxaline-6-carboxamide (CID 123836244) is 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methylsulfonylphenyl)quinoxaline-6-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methylsulfonylphenyl)quinoxaline-6-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methylsulfonylphenyl)quinoxaline-6-carboxamide is CS(=O)(=O)c1cccc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methylsulfonylphenyl)quinoxaline-6-carboxamide?
The InChIKey is YXQZVQZVGUHISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3S/c1-38(36,37)22-5-2-4-19(16-22)27-26(18-7-10-21(29)11-8-18)33-23-12-9-20(17-24(23)34-27)28(35)32-13-3-6-25-30-14-15-31-25/h2,4-5,7-12,14-17H,3,6,13H2,1H3,(H,30,31)(H,32,35).
What are the key properties of 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methylsulfonylphenyl)quinoxaline-6-carboxamide?
2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methylsulfonylphenyl)quinoxaline-6-carboxamide has a molecular weight of 529.60 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methylsulfonylphenyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 123836244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).