2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline

C22H17F3N5O3S- — CID 89423323

IUPAC2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline
SMILESCc1cncn1-c1cnc2ccc(C(=O)c3c(F)c(F)cc(CCCNS(=O)[O-])c3F)cc2n1
InChIInChI=1S/C22H18F3N5O3S/c1-12-9-26-11-30(12)18-10-27-16-5-4-14(8-17(16)29-18)22(31)19-20(24)13(7-15(23)21(19)25)3-2-6-28-34(32)33/h4-5,7-11,28H,2-3,6H2,1H3,(H,32,33)/p-1
InChIKeyYGLDVVMPNURDKB-UHFFFAOYSA-M
MW488.47 g/mol
LogP3.09
Rot. Bonds8

About 2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline

2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline (PubChem CID 89423323) has the molecular formula C22H17F3N5O3S- and a molecular weight of 488.47 g/mol. Its IUPAC name is 2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline.

Molecular Properties

Compound Name2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline
PubChem CID89423323
Molecular FormulaC22H17F3N5O3S-
Molecular Weight488.47 g/mol
Exact Mass488.10
IUPAC Name2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline
SMILESCc1cncn1-c1cnc2ccc(C(=O)c3c(F)c(F)cc(CCCNS(=O)[O-])c3F)cc2n1
InChIInChI=1S/C22H18F3N5O3S/c1-12-9-26-11-30(12)18-10-27-16-5-4-14(8-17(16)29-18)22(31)19-20(24)13(7-15(23)21(19)25)3-2-6-28-34(32)33/h4-5,7-11,28H,2-3,6H2,1H3,(H,32,33)/p-1
InChIKeyYGLDVVMPNURDKB-UHFFFAOYSA-M
XLogP3.09
TPSA112.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline?
The IUPAC name of 2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline (CID 89423323) is 2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline.
What is the SMILES notation for 2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline?
The canonical SMILES for 2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline is Cc1cncn1-c1cnc2ccc(C(=O)c3c(F)c(F)cc(CCCNS(=O)[O-])c3F)cc2n1.
What is the InChIKey of 2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline?
The InChIKey is YGLDVVMPNURDKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18F3N5O3S/c1-12-9-26-11-30(12)18-10-27-16-5-4-14(8-17(16)29-18)22(31)19-20(24)13(7-15(23)21(19)25)3-2-6-28-34(32)33/h4-5,7-11,28H,2-3,6H2,1H3,(H,32,33)/p-1.
What are the key properties of 2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline?
2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline has a molecular weight of 488.47 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylimidazol-1-yl)-7-[2,3,6-trifluoro-5-[3-(sulfinatoamino)propyl]benzoyl]quinoxaline is sourced from PubChem (CID 89423323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).