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

C24H26F2N6O6S — CID 68989070

IUPAC1-(difluoromethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cnn(C(F)F)c2)c(OCCC(C)O)c(OC)c1
InChIInChI=1S/C24H26F2N6O6S/c1-14(33)8-9-38-21-19(10-15(36-2)11-20(21)37-3)30-22-23(29-18-7-5-4-6-17(18)28-22)31-39(34,35)16-12-27-32(13-16)24(25)26/h4-7,10-14,24,33H,8-9H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyJATZFFULDPMDIL-UHFFFAOYSA-N
MW564.57 g/mol
LogP3.93
Rot. Bonds12

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

1-(difluoromethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide (PubChem CID 68989070) has the molecular formula C24H26F2N6O6S and a molecular weight of 564.57 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide
PubChem CID68989070
Molecular FormulaC24H26F2N6O6S
Molecular Weight564.57 g/mol
Exact Mass564.16
IUPAC Name1-(difluoromethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cnn(C(F)F)c2)c(OCCC(C)O)c(OC)c1
InChIInChI=1S/C24H26F2N6O6S/c1-14(33)8-9-38-21-19(10-15(36-2)11-20(21)37-3)30-22-23(29-18-7-5-4-6-17(18)28-22)31-39(34,35)16-12-27-32(13-16)24(25)26/h4-7,10-14,24,33H,8-9H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyJATZFFULDPMDIL-UHFFFAOYSA-N
XLogP3.93
TPSA149.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide?
The IUPAC name of 1-(difluoromethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide (CID 68989070) is 1-(difluoromethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-(difluoromethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cnn(C(F)F)c2)c(OCCC(C)O)c(OC)c1.
What is the InChIKey of 1-(difluoromethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide?
The InChIKey is JATZFFULDPMDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O6S/c1-14(33)8-9-38-21-19(10-15(36-2)11-20(21)37-3)30-22-23(29-18-7-5-4-6-17(18)28-22)31-39(34,35)16-12-27-32(13-16)24(25)26/h4-7,10-14,24,33H,8-9H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of 1-(difluoromethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide?
1-(difluoromethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide has a molecular weight of 564.57 g/mol, XLogP of 3.93, 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-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 68989070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).