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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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).