N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide

C19H17F2N5O3S — CID 135237131

IUPACN-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncc(OC)nc3c2C#N)c1F
InChIInChI=1S/C19H17F2N5O3S/c1-3-8-30(27,28)26-14-5-4-12(20)19(17(14)21)24-13-6-7-15-18(11(13)9-22)25-16(29-2)10-23-15/h4-7,10,24,26H,3,8H2,1-2H3
InChIKeyNBNGCTJZLLBUAL-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.68
Rot. Bonds7

About N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 135237131) has the molecular formula C19H17F2N5O3S and a molecular weight of 433.44 g/mol. Its IUPAC name is N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID135237131
Molecular FormulaC19H17F2N5O3S
Molecular Weight433.44 g/mol
Exact Mass433.10
IUPAC NameN-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncc(OC)nc3c2C#N)c1F
InChIInChI=1S/C19H17F2N5O3S/c1-3-8-30(27,28)26-14-5-4-12(20)19(17(14)21)24-13-6-7-15-18(11(13)9-22)25-16(29-2)10-23-15/h4-7,10,24,26H,3,8H2,1-2H3
InChIKeyNBNGCTJZLLBUAL-UHFFFAOYSA-N
XLogP3.68
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide (CID 135237131) is N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncc(OC)nc3c2C#N)c1F.
What is the InChIKey of N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is NBNGCTJZLLBUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O3S/c1-3-8-30(27,28)26-14-5-4-12(20)19(17(14)21)24-13-6-7-15-18(11(13)9-22)25-16(29-2)10-23-15/h4-7,10,24,26H,3,8H2,1-2H3.
What are the key properties of N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 433.44 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 135237131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).