2-chloro-7-[2,3,6-trifluoro-5-[3-propylsulfonylpropyl(sulfinato)amino]benzoyl]quinoxaline

C21H18ClF3N3O5S2- — CID 89421904

IUPAC2-chloro-7-[2,3,6-trifluoro-5-[3-propylsulfonylpropyl(sulfinato)amino]benzoyl]quinoxaline
SMILESCCCS(=O)(=O)CCCN(c1cc(F)c(F)c(C(=O)c2ccc3ncc(Cl)nc3c2)c1F)S(=O)[O-]
InChIInChI=1S/C21H19ClF3N3O5S2/c1-2-7-35(32,33)8-3-6-28(34(30)31)16-10-13(23)19(24)18(20(16)25)21(29)12-4-5-14-15(9-12)27-17(22)11-26-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,30,31)/p-1
InChIKeyMRIOIWFMEVAUIR-UHFFFAOYSA-M
MW548.97 g/mol
LogP3.75
Rot. Bonds10

About 2-chloro-7-[2,3,6-trifluoro-5-[3-propylsulfonylpropyl(sulfinato)amino]benzoyl]quinoxaline

2-chloro-7-[2,3,6-trifluoro-5-[3-propylsulfonylpropyl(sulfinato)amino]benzoyl]quinoxaline (PubChem CID 89421904) has the molecular formula C21H18ClF3N3O5S2- and a molecular weight of 548.97 g/mol. Its IUPAC name is 2-chloro-7-[2,3,6-trifluoro-5-[3-propylsulfonylpropyl(sulfinato)amino]benzoyl]quinoxaline.

Molecular Properties

Compound Name2-chloro-7-[2,3,6-trifluoro-5-[3-propylsulfonylpropyl(sulfinato)amino]benzoyl]quinoxaline
PubChem CID89421904
Molecular FormulaC21H18ClF3N3O5S2-
Molecular Weight548.97 g/mol
Exact Mass548.03
IUPAC Name2-chloro-7-[2,3,6-trifluoro-5-[3-propylsulfonylpropyl(sulfinato)amino]benzoyl]quinoxaline
SMILESCCCS(=O)(=O)CCCN(c1cc(F)c(F)c(C(=O)c2ccc3ncc(Cl)nc3c2)c1F)S(=O)[O-]
InChIInChI=1S/C21H19ClF3N3O5S2/c1-2-7-35(32,33)8-3-6-28(34(30)31)16-10-13(23)19(24)18(20(16)25)21(29)12-4-5-14-15(9-12)27-17(22)11-26-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,30,31)/p-1
InChIKeyMRIOIWFMEVAUIR-UHFFFAOYSA-M
XLogP3.75
TPSA120.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.97
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-chloro-7-[2,3,6-trifluoro-5-[3-propylsulfonylpropyl(sulfinato)amino]benzoyl]quinoxaline?
The IUPAC name of 2-chloro-7-[2,3,6-trifluoro-5-[3-propylsulfonylpropyl(sulfinato)amino]benzoyl]quinoxaline (CID 89421904) is 2-chloro-7-[2,3,6-trifluoro-5-[3-propylsulfonylpropyl(sulfinato)amino]benzoyl]quinoxaline.
What is the SMILES notation for 2-chloro-7-[2,3,6-trifluoro-5-[3-propylsulfonylpropyl(sulfinato)amino]benzoyl]quinoxaline?
The canonical SMILES for 2-chloro-7-[2,3,6-trifluoro-5-[3-propylsulfonylpropyl(sulfinato)amino]benzoyl]quinoxaline is CCCS(=O)(=O)CCCN(c1cc(F)c(F)c(C(=O)c2ccc3ncc(Cl)nc3c2)c1F)S(=O)[O-].
What is the InChIKey of 2-chloro-7-[2,3,6-trifluoro-5-[3-propylsulfonylpropyl(sulfinato)amino]benzoyl]quinoxaline?
The InChIKey is MRIOIWFMEVAUIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19ClF3N3O5S2/c1-2-7-35(32,33)8-3-6-28(34(30)31)16-10-13(23)19(24)18(20(16)25)21(29)12-4-5-14-15(9-12)27-17(22)11-26-14/h4-5,9-11H,2-3,6-8H2,1H3,(H,30,31)/p-1.
What are the key properties of 2-chloro-7-[2,3,6-trifluoro-5-[3-propylsulfonylpropyl(sulfinato)amino]benzoyl]quinoxaline?
2-chloro-7-[2,3,6-trifluoro-5-[3-propylsulfonylpropyl(sulfinato)amino]benzoyl]quinoxaline has a molecular weight of 548.97 g/mol, XLogP of 3.75, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[2,3,6-trifluoro-5-[3-propylsulfonylpropyl(sulfinato)amino]benzoyl]quinoxaline is sourced from PubChem (CID 89421904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).