N-[4-[[[2-(cyclopropylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzenesulfonamide

C24H22FN5O2S — CID 56954014

IUPACN-[4-[[[2-(cyclopropylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CNc2nc(NC3CC3)nc3ccccc23)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H22FN5O2S/c25-17-7-13-20(14-8-17)33(31,32)30-19-9-5-16(6-10-19)15-26-23-21-3-1-2-4-22(21)28-24(29-23)27-18-11-12-18/h1-10,13-14,18,30H,11-12,15H2,(H2,26,27,28,29)
InChIKeyFXFHWWVTASKQRA-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.76
Rot. Bonds8

About N-[4-[[[2-(cyclopropylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzenesulfonamide

N-[4-[[[2-(cyclopropylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 56954014) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[4-[[[2-(cyclopropylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[[2-(cyclopropylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID56954014
Molecular FormulaC24H22FN5O2S
Molecular Weight463.54 g/mol
Exact Mass463.15
IUPAC NameN-[4-[[[2-(cyclopropylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CNc2nc(NC3CC3)nc3ccccc23)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H22FN5O2S/c25-17-7-13-20(14-8-17)33(31,32)30-19-9-5-16(6-10-19)15-26-23-21-3-1-2-4-22(21)28-24(29-23)27-18-11-12-18/h1-10,13-14,18,30H,11-12,15H2,(H2,26,27,28,29)
InChIKeyFXFHWWVTASKQRA-UHFFFAOYSA-N
XLogP4.76
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(cyclopropylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[[[2-(cyclopropylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzenesulfonamide (CID 56954014) is N-[4-[[[2-(cyclopropylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[[[2-(cyclopropylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[[[2-(cyclopropylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1ccc(CNc2nc(NC3CC3)nc3ccccc23)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[[[2-(cyclopropylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is FXFHWWVTASKQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c25-17-7-13-20(14-8-17)33(31,32)30-19-9-5-16(6-10-19)15-26-23-21-3-1-2-4-22(21)28-24(29-23)27-18-11-12-18/h1-10,13-14,18,30H,11-12,15H2,(H2,26,27,28,29).
What are the key properties of N-[4-[[[2-(cyclopropylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzenesulfonamide?
N-[4-[[[2-(cyclopropylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 463.54 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(cyclopropylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 56954014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).