1,1-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide

C20H22F2N4O6S — CID 68989216

IUPAC1,1-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)C(F)F)c(OCCCO)c(OC)c1
InChIInChI=1S/C20H22F2N4O6S/c1-30-12-10-15(17(16(11-12)31-2)32-9-5-8-27)25-18-19(26-33(28,29)20(21)22)24-14-7-4-3-6-13(14)23-18/h3-4,6-7,10-11,20,27H,5,8-9H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyOBHUIUZKNRPMKM-UHFFFAOYSA-N
MW484.48 g/mol
LogP3.12
Rot. Bonds11

About 1,1-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide

1,1-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide (PubChem CID 68989216) has the molecular formula C20H22F2N4O6S and a molecular weight of 484.48 g/mol. Its IUPAC name is 1,1-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide
PubChem CID68989216
Molecular FormulaC20H22F2N4O6S
Molecular Weight484.48 g/mol
Exact Mass484.12
IUPAC Name1,1-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)C(F)F)c(OCCCO)c(OC)c1
InChIInChI=1S/C20H22F2N4O6S/c1-30-12-10-15(17(16(11-12)31-2)32-9-5-8-27)25-18-19(26-33(28,29)20(21)22)24-14-7-4-3-6-13(14)23-18/h3-4,6-7,10-11,20,27H,5,8-9H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyOBHUIUZKNRPMKM-UHFFFAOYSA-N
XLogP3.12
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 1,1-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide (CID 68989216) is 1,1-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)C(F)F)c(OCCCO)c(OC)c1.
What is the InChIKey of 1,1-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide?
The InChIKey is OBHUIUZKNRPMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O6S/c1-30-12-10-15(17(16(11-12)31-2)32-9-5-8-27)25-18-19(26-33(28,29)20(21)22)24-14-7-4-3-6-13(14)23-18/h3-4,6-7,10-11,20,27H,5,8-9H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 1,1-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide?
1,1-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 484.48 g/mol, XLogP of 3.12, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 68989216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).