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

C23H25N5O3S — CID 123140037

IUPAC4-[[8-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cccc(C(=O)C[C@@H]4CN5CCC4CC5)c3n2)cc1
InChIInChI=1S/C23H25N5O3S/c24-32(30,31)19-6-4-18(5-7-19)26-23-25-13-16-2-1-3-20(22(16)27-23)21(29)12-17-14-28-10-8-15(17)9-11-28/h1-7,13,15,17H,8-12,14H2,(H2,24,30,31)(H,25,26,27)/t17-/m1/s1
InChIKeyKYSLKWLIWHHGTP-QGZVFWFLSA-N
MW451.55 g/mol
LogP2.94
Rot. Bonds6

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

4-[[8-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]quinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 123140037) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[[8-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]quinazolin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[8-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]quinazolin-2-yl]amino]benzenesulfonamide
PubChem CID123140037
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name4-[[8-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cccc(C(=O)C[C@@H]4CN5CCC4CC5)c3n2)cc1
InChIInChI=1S/C23H25N5O3S/c24-32(30,31)19-6-4-18(5-7-19)26-23-25-13-16-2-1-3-20(22(16)27-23)21(29)12-17-14-28-10-8-15(17)9-11-28/h1-7,13,15,17H,8-12,14H2,(H2,24,30,31)(H,25,26,27)/t17-/m1/s1
InChIKeyKYSLKWLIWHHGTP-QGZVFWFLSA-N
XLogP2.94
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]quinazolin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[8-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]quinazolin-2-yl]amino]benzenesulfonamide (CID 123140037) is 4-[[8-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]quinazolin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[8-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]quinazolin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[8-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]quinazolin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc3cccc(C(=O)C[C@@H]4CN5CCC4CC5)c3n2)cc1.
What is the InChIKey of 4-[[8-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]quinazolin-2-yl]amino]benzenesulfonamide?
The InChIKey is KYSLKWLIWHHGTP-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N5O3S/c24-32(30,31)19-6-4-18(5-7-19)26-23-25-13-16-2-1-3-20(22(16)27-23)21(29)12-17-14-28-10-8-15(17)9-11-28/h1-7,13,15,17H,8-12,14H2,(H2,24,30,31)(H,25,26,27)/t17-/m1/s1.
What are the key properties of 4-[[8-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]quinazolin-2-yl]amino]benzenesulfonamide?
4-[[8-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]quinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]quinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 123140037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).