N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine

C22H19N3O4S2 — CID 175553544

IUPACN,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncc3cccc(-c4ccc(S(C)(=O)=O)cc4)c3n2)cc1
InChIInChI=1S/C22H19N3O4S2/c1-30(26,27)18-10-6-15(7-11-18)20-5-3-4-16-14-23-22(25-21(16)20)24-17-8-12-19(13-9-17)31(2,28)29/h3-14H,1-2H3,(H,23,24,25)
InChIKeyGXIBNVKMLMKNLG-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.85
Rot. Bonds5

About N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine

N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine (PubChem CID 175553544) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine.

Molecular Properties

Compound NameN,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine
PubChem CID175553544
Molecular FormulaC22H19N3O4S2
Molecular Weight453.55 g/mol
Exact Mass453.08
IUPAC NameN,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncc3cccc(-c4ccc(S(C)(=O)=O)cc4)c3n2)cc1
InChIInChI=1S/C22H19N3O4S2/c1-30(26,27)18-10-6-15(7-11-18)20-5-3-4-16-14-23-22(25-21(16)20)24-17-8-12-19(13-9-17)31(2,28)29/h3-14H,1-2H3,(H,23,24,25)
InChIKeyGXIBNVKMLMKNLG-UHFFFAOYSA-N
XLogP3.85
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-((8-Phenylthieno(2,3-h)quinazolin-2-yl)amino)benzenesulfonamide
CID 53245699
3-Isopropyl-1-(4-(methylsulfonyl)phenyl)-1-((3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)methyl)urea
CID 44410870
N-methyl-N-(2-((2-(4-(methylsulfonyl)phenylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)phenyl)methanesulfonamide
CID 44563062
4-(4-(Naphthalen-2-yl)pyrimidin-2-ylamino)benzenesulfonamide
CID 25210880
N,N-dimethyl-N''-(2-{(E)-2-[4-(methylsulfonyl)phenyl]vinyl}quinazolin-4-yl)ethane-1,2-diamine
CID 121453126
4-[2-[(2-Pyridin-3-ylquinazolin-4-yl)amino]ethyl]benzenesulfonamide
CID 2465038
(4-Methanesulfonyl-phenyl)-{4-[4-(piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-amine
CID 44353996
N-(4-methylsulfinylphenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
CID 44354001
4-(4-(4-(Methylsulfonamido)phenyl)pyrimidin-2-ylamino)benzenesulfonamide
CID 44627581
4-(4-fluorophenyl)-5-(4-(methylsulfonyl)phenyl)-N-phenylpyrimidin-2-amine
CID 45268625
N-benzyl-4-(4-fluorophenyl)-5-(4-(methylsulfonyl)phenyl)pyrimidin-2-amine
CID 45272855
4-(4-fluorophenyl)-N-methyl-5-(4-(methylsulfonyl)phenyl)-N-phenylpyrimidin-2-amine
CID 45273803

Frequently Asked Questions

What is the IUPAC name of N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine?
The IUPAC name of N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine (CID 175553544) is N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine.
What is the SMILES notation for N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine?
The canonical SMILES for N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine is CS(=O)(=O)c1ccc(Nc2ncc3cccc(-c4ccc(S(C)(=O)=O)cc4)c3n2)cc1.
What is the InChIKey of N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine?
The InChIKey is GXIBNVKMLMKNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c1-30(26,27)18-10-6-15(7-11-18)20-5-3-4-16-14-23-22(25-21(16)20)24-17-8-12-19(13-9-17)31(2,28)29/h3-14H,1-2H3,(H,23,24,25).
What are the key properties of N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine?
N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine has a molecular weight of 453.55 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine is sourced from PubChem (CID 175553544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).