N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

C21H20F2N6O5S — CID 56966044

IUPACN-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1cc(OC(F)F)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1OC
InChIInChI=1S/C21H20F2N6O5S/c1-29-10-17(24-11-29)35(30,31)28-20-19(25-13-6-4-5-7-14(13)26-20)27-15-8-12(34-21(22)23)9-16(32-2)18(15)33-3/h4-11,21H,1-3H3,(H,25,27)(H,26,28)
InChIKeyTUZRHDUFQDCXSW-UHFFFAOYSA-N
MW506.49 g/mol
LogP3.53
Rot. Bonds9

About N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 56966044) has the molecular formula C21H20F2N6O5S and a molecular weight of 506.49 g/mol. Its IUPAC name is N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID56966044
Molecular FormulaC21H20F2N6O5S
Molecular Weight506.49 g/mol
Exact Mass506.12
IUPAC NameN-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1cc(OC(F)F)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1OC
InChIInChI=1S/C21H20F2N6O5S/c1-29-10-17(24-11-29)35(30,31)28-20-19(25-13-6-4-5-7-14(13)26-20)27-15-8-12(34-21(22)23)9-16(32-2)18(15)33-3/h4-11,21H,1-3H3,(H,25,27)(H,26,28)
InChIKeyTUZRHDUFQDCXSW-UHFFFAOYSA-N
XLogP3.53
TPSA129.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 56966044) is N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1cc(OC(F)F)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1OC.
What is the InChIKey of N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is TUZRHDUFQDCXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O5S/c1-29-10-17(24-11-29)35(30,31)28-20-19(25-13-6-4-5-7-14(13)26-20)27-15-8-12(34-21(22)23)9-16(32-2)18(15)33-3/h4-11,21H,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 506.49 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56966044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).