N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide

C22H24N6O3S — CID 67102077

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cccc(C(=O)N[C@@H]4CN5CCC4CC5)c3n2)cc1
InChIInChI=1S/C22H24N6O3S/c23-32(30,31)17-6-4-16(5-7-17)25-22-24-12-15-2-1-3-18(20(15)27-22)21(29)26-19-13-28-10-8-14(19)9-11-28/h1-7,12,14,19H,8-11,13H2,(H,26,29)(H2,23,30,31)(H,24,25,27)/t19-/m1/s1
InChIKeyORIFNOSELMCYMZ-LJQANCHMSA-N
MW452.54 g/mol
LogP1.84
Rot. Bonds5

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide (PubChem CID 67102077) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide
PubChem CID67102077
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cccc(C(=O)N[C@@H]4CN5CCC4CC5)c3n2)cc1
InChIInChI=1S/C22H24N6O3S/c23-32(30,31)17-6-4-16(5-7-17)25-22-24-12-15-2-1-3-18(20(15)27-22)21(29)26-19-13-28-10-8-14(19)9-11-28/h1-7,12,14,19H,8-11,13H2,(H,26,29)(H2,23,30,31)(H,24,25,27)/t19-/m1/s1
InChIKeyORIFNOSELMCYMZ-LJQANCHMSA-N
XLogP1.84
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide with MolForge

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Related Compounds

4-[[8-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 123140037
4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide
CID 67101621
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]quinoline-8-carboxamide
CID 69380368
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67102137
N-cyclopropyl-2-(4-sulfamoylanilino)quinazoline-6-carboxamide
CID 25017565
4-[(7-bromo-8-hydroxyquinazolin-2-yl)amino]benzenesulfonamide
CID 67102003
4-[[8-[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67101863
4-[[8-(morpholin-4-ylmethyl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67101719
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydrazinylbenzamide
CID 55052611
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(dimethylamino)-1,3-benzoxazole-4-carboxamide
CID 24853406
4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67102122

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide (CID 67102077) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide is NS(=O)(=O)c1ccc(Nc2ncc3cccc(C(=O)N[C@@H]4CN5CCC4CC5)c3n2)cc1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide?
The InChIKey is ORIFNOSELMCYMZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N6O3S/c23-32(30,31)17-6-4-16(5-7-17)25-22-24-12-15-2-1-3-18(20(15)27-22)21(29)26-19-13-28-10-8-14(19)9-11-28/h1-7,12,14,19H,8-11,13H2,(H,26,29)(H2,23,30,31)(H,24,25,27)/t19-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide is sourced from PubChem (CID 67102077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).