N-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide

C20H18F2N6O2S — CID 118115630

IUPACN-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4cn[nH]c4)cc23)c1F
InChIInChI=1S/C20H18F2N6O2S/c1-2-7-31(29,30)28-17-6-4-15(21)19(18(17)22)27-20-14-8-12(13-9-25-26-10-13)3-5-16(14)23-11-24-20/h3-6,8-11,28H,2,7H2,1H3,(H,25,26)(H,23,24,27)
InChIKeyHXWKZCFNKYKJPV-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.19
Rot. Bonds7

About N-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide (PubChem CID 118115630) has the molecular formula C20H18F2N6O2S and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
PubChem CID118115630
Molecular FormulaC20H18F2N6O2S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC NameN-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4cn[nH]c4)cc23)c1F
InChIInChI=1S/C20H18F2N6O2S/c1-2-7-31(29,30)28-17-6-4-15(21)19(18(17)22)27-20-14-8-12(13-9-25-26-10-13)3-5-16(14)23-11-24-20/h3-6,8-11,28H,2,7H2,1H3,(H,25,26)(H,23,24,27)
InChIKeyHXWKZCFNKYKJPV-UHFFFAOYSA-N
XLogP4.19
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118115453
N-[3-[[6-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]quinazolin-4-yl]amino]-2,4-difluorophenyl]propane-1-sulfonamide
CID 118115644
N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118137170
N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methylquinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118137165
N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]methanesulfonamide
CID 118115908
N-[2,4-difluoro-3-[[5-fluoro-6-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118115635
6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid
CID 118664959
1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea
CID 50995526
CID 88925076
CID 88925076
N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135248850
N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide
CID 71570869
N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135237131

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide (CID 118115630) is N-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4cn[nH]c4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
The InChIKey is HXWKZCFNKYKJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2S/c1-2-7-31(29,30)28-17-6-4-15(21)19(18(17)22)27-20-14-8-12(13-9-25-26-10-13)3-5-16(14)23-11-24-20/h3-6,8-11,28H,2,7H2,1H3,(H,25,26)(H,23,24,27).
What are the key properties of N-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide has a molecular weight of 444.47 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[6-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 118115630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).