N-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid

C41H40F2N8O8S — CID 158090082

IUPACN-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3nccnc3c2)c1F.CCOC.CON(C)C(=O)c1ccc2nccnc2c1.O=C(O)c1ccc2nccnc2c1
InChIInChI=1S/C18H15F2N3O3S.C11H11N3O2.C9H6N2O2.C3H8O/c1-2-9-27(25,26)23-14-6-4-12(19)16(17(14)20)18(24)11-3-5-13-15(10-11)22-8-7-21-13;1-14(16-2)11(15)8-3-4-9-10(7-8)13-6-5-12-9;12-9(13)6-1-2-7-8(5-6)11-4-3-10-7;1-3-4-2/h3-8,10,23H,2,9H2,1H3;3-7H,1-2H3;1-5H,(H,12,13);3H2,1-2H3
InChIKeyFNZMGLRAQWTSCX-UHFFFAOYSA-N
MW842.88 g/mol
LogP6.53
Rot. Bonds10

About N-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid

N-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid (PubChem CID 158090082) has the molecular formula C41H40F2N8O8S and a molecular weight of 842.88 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid
PubChem CID158090082
Molecular FormulaC41H40F2N8O8S
Molecular Weight842.88 g/mol
Exact Mass842.27
IUPAC NameN-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3nccnc3c2)c1F.CCOC.CON(C)C(=O)c1ccc2nccnc2c1.O=C(O)c1ccc2nccnc2c1
InChIInChI=1S/C18H15F2N3O3S.C11H11N3O2.C9H6N2O2.C3H8O/c1-2-9-27(25,26)23-14-6-4-12(19)16(17(14)20)18(24)11-3-5-13-15(10-11)22-8-7-21-13;1-14(16-2)11(15)8-3-4-9-10(7-8)13-6-5-12-9;12-9(13)6-1-2-7-8(5-6)11-4-3-10-7;1-3-4-2/h3-8,10,23H,2,9H2,1H3;3-7H,1-2H3;1-5H,(H,12,13);3H2,1-2H3
InChIKeyFNZMGLRAQWTSCX-UHFFFAOYSA-N
XLogP6.53
TPSA216.65 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.88
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-fluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 71537906
N-[2,4-difluoro-3-[3-(4-methylimidazol-1-yl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide
CID 71268652
2,6-difluoro-3-(pentylsulfonylamino)benzoic acid
CID 135240282
N-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 71537325
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide
CID 160924855
methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzoate
CID 123988823
3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoic acid
CID 67052501
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086479
quinoxaline-6-carboxylic acid chloride
CID 86626600
5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid
CID 68790095
6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid
CID 118664959

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid?
The IUPAC name of N-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid (CID 158090082) is N-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid.
What is the SMILES notation for N-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid?
The canonical SMILES for N-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3nccnc3c2)c1F.CCOC.CON(C)C(=O)c1ccc2nccnc2c1.O=C(O)c1ccc2nccnc2c1.
What is the InChIKey of N-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid?
The InChIKey is FNZMGLRAQWTSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O3S.C11H11N3O2.C9H6N2O2.C3H8O/c1-2-9-27(25,26)23-14-6-4-12(19)16(17(14)20)18(24)11-3-5-13-15(10-11)22-8-7-21-13;1-14(16-2)11(15)8-3-4-9-10(7-8)13-6-5-12-9;12-9(13)6-1-2-7-8(5-6)11-4-3-10-7;1-3-4-2/h3-8,10,23H,2,9H2,1H3;3-7H,1-2H3;1-5H,(H,12,13);3H2,1-2H3.
What are the key properties of N-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid?
N-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid has a molecular weight of 842.88 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid is sourced from PubChem (CID 158090082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).