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

C22H18F3N5O2S — CID 118115453

IUPACN-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4cnccc4F)cc23)c1F
InChIInChI=1S/C22H18F3N5O2S/c1-2-9-33(31,32)30-19-6-4-17(24)21(20(19)25)29-22-14-10-13(3-5-18(14)27-12-28-22)15-11-26-8-7-16(15)23/h3-8,10-12,30H,2,9H2,1H3,(H,27,28,29)
InChIKeyWDPZFSUYWKAYNJ-UHFFFAOYSA-N
MW473.48 g/mol
LogP5.00
Rot. Bonds7

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

N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide (PubChem CID 118115453) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
PubChem CID118115453
Molecular FormulaC22H18F3N5O2S
Molecular Weight473.48 g/mol
Exact Mass473.11
IUPAC NameN-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4cnccc4F)cc23)c1F
InChIInChI=1S/C22H18F3N5O2S/c1-2-9-33(31,32)30-19-6-4-17(24)21(20(19)25)29-22-14-10-13(3-5-18(14)27-12-28-22)15-11-26-8-7-16(15)23/h3-8,10-12,30H,2,9H2,1H3,(H,27,28,29)
InChIKeyWDPZFSUYWKAYNJ-UHFFFAOYSA-N
XLogP5.00
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide with MolForge

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Related Compounds

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CID 10248318
N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
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N-(4-methylphenyl)-4-quinolin-4-ylpyrimidin-2-amine
CID 44820374
N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide
CID 149370917
N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
CID 149619121
N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 149905725
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CID 25138203
4-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9207874
2-methyl-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 10238413
N,N-Dimethyl-C-[4-(4-phenylamino-quinazolin-2-ylamino)-phenyl]-methanesulfonamide
CID 44271542

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide (CID 118115453) is N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-c4cnccc4F)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
The InChIKey is WDPZFSUYWKAYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c1-2-9-33(31,32)30-19-6-4-17(24)21(20(19)25)29-22-14-10-13(3-5-18(14)27-12-28-22)15-11-26-8-7-16(15)23/h3-8,10-12,30H,2,9H2,1H3,(H,27,28,29).
What are the key properties of N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide has a molecular weight of 473.48 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 118115453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).