4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide

C21H23N5O3S — CID 67101621

IUPAC4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cccc(O[C@@H]4CN5CCC4CC5)c3n2)cc1
InChIInChI=1S/C21H23N5O3S/c22-30(27,28)17-6-4-16(5-7-17)24-21-23-12-15-2-1-3-18(20(15)25-21)29-19-13-26-10-8-14(19)9-11-26/h1-7,12,14,19H,8-11,13H2,(H2,22,27,28)(H,23,24,25)/t19-/m1/s1
InChIKeyUFIJODVCOFAFRH-LJQANCHMSA-N
MW425.51 g/mol
LogP2.49
Rot. Bonds5

About 4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide

4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 67101621) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide
PubChem CID67101621
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cccc(O[C@@H]4CN5CCC4CC5)c3n2)cc1
InChIInChI=1S/C21H23N5O3S/c22-30(27,28)17-6-4-16(5-7-17)24-21-23-12-15-2-1-3-18(20(15)25-21)29-19-13-26-10-8-14(19)9-11-26/h1-7,12,14,19H,8-11,13H2,(H2,22,27,28)(H,23,24,25)/t19-/m1/s1
InChIKeyUFIJODVCOFAFRH-LJQANCHMSA-N
XLogP2.49
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide
CID 67102077
4-[[8-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 123140037
4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67102137
4-[[8-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67102048
4-[[8-(morpholin-4-ylmethyl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67101719
4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67102122
4-[[8-[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67101863
N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
CID 67101978
4-[(7-bromo-8-hydroxyquinazolin-2-yl)amino]benzenesulfonamide
CID 67102003
5-[[8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-1,3-thiazole-2-sulfonamide
CID 169158028
5-[[8-(4-methoxycyclohexyl)oxyquinazolin-2-yl]amino]-1,3-thiazole-2-sulfonamide
CID 169158231
4-[[8-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67102419

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide (CID 67101621) is 4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc3cccc(O[C@@H]4CN5CCC4CC5)c3n2)cc1.
What is the InChIKey of 4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide?
The InChIKey is UFIJODVCOFAFRH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N5O3S/c22-30(27,28)17-6-4-16(5-7-17)24-21-23-12-15-2-1-3-18(20(15)25-21)29-19-13-26-10-8-14(19)9-11-26/h1-7,12,14,19H,8-11,13H2,(H2,22,27,28)(H,23,24,25)/t19-/m1/s1.
What are the key properties of 4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide?
4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 425.51 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67101621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).