1-(difluoromethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide

C23H24F2N6O6S — CID 56966480

IUPAC1-(difluoromethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cnn(C(F)F)c2)c(OCCCO)c(OC)c1
InChIInChI=1S/C23H24F2N6O6S/c1-35-14-10-18(20(19(11-14)36-2)37-9-5-8-32)29-21-22(28-17-7-4-3-6-16(17)27-21)30-38(33,34)15-12-26-31(13-15)23(24)25/h3-4,6-7,10-13,23,32H,5,8-9H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyDYFRIQMNRTXPHN-UHFFFAOYSA-N
MW550.54 g/mol
LogP3.54
Rot. Bonds12

About 1-(difluoromethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide

1-(difluoromethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide (PubChem CID 56966480) has the molecular formula C23H24F2N6O6S and a molecular weight of 550.54 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide
PubChem CID56966480
Molecular FormulaC23H24F2N6O6S
Molecular Weight550.54 g/mol
Exact Mass550.14
IUPAC Name1-(difluoromethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cnn(C(F)F)c2)c(OCCCO)c(OC)c1
InChIInChI=1S/C23H24F2N6O6S/c1-35-14-10-18(20(19(11-14)36-2)37-9-5-8-32)29-21-22(28-17-7-4-3-6-16(17)27-21)30-38(33,34)15-12-26-31(13-15)23(24)25/h3-4,6-7,10-13,23,32H,5,8-9H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyDYFRIQMNRTXPHN-UHFFFAOYSA-N
XLogP3.54
TPSA149.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(difluoromethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide?
The IUPAC name of 1-(difluoromethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide (CID 56966480) is 1-(difluoromethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-(difluoromethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cnn(C(F)F)c2)c(OCCCO)c(OC)c1.
What is the InChIKey of 1-(difluoromethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide?
The InChIKey is DYFRIQMNRTXPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O6S/c1-35-14-10-18(20(19(11-14)36-2)37-9-5-8-32)29-21-22(28-17-7-4-3-6-16(17)27-21)30-38(33,34)15-12-26-31(13-15)23(24)25/h3-4,6-7,10-13,23,32H,5,8-9H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 1-(difluoromethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide?
1-(difluoromethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide has a molecular weight of 550.54 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 56966480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).