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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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).