4-[2-chloro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline

C25H20ClF3N2O3S — CID 25260689

IUPAC4-[2-chloro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline
SMILESCc1nc(-c2cc(Oc3cccc(S(=O)(=O)C(C)C)c3)ccc2Cl)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C25H20ClF3N2O3S/c1-14(2)35(32,33)18-7-4-6-16(12-18)34-17-10-11-22(26)20(13-17)23-19-8-5-9-21(25(27,28)29)24(19)31-15(3)30-23/h4-14H,1-3H3
InChIKeyGBPKKQKIXRYNIA-UHFFFAOYSA-N
MW520.96 g/mol
LogP7.25
Rot. Bonds5

About 4-[2-chloro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline

4-[2-chloro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline (PubChem CID 25260689) has the molecular formula C25H20ClF3N2O3S and a molecular weight of 520.96 g/mol. Its IUPAC name is 4-[2-chloro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[2-chloro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline
PubChem CID25260689
Molecular FormulaC25H20ClF3N2O3S
Molecular Weight520.96 g/mol
Exact Mass520.08
IUPAC Name4-[2-chloro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline
SMILESCc1nc(-c2cc(Oc3cccc(S(=O)(=O)C(C)C)c3)ccc2Cl)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C25H20ClF3N2O3S/c1-14(2)35(32,33)18-7-4-6-16(12-18)34-17-10-11-22(26)20(13-17)23-19-8-5-9-21(25(27,28)29)24(19)31-15(3)30-23/h4-14H,1-3H3
InChIKeyGBPKKQKIXRYNIA-UHFFFAOYSA-N
XLogP7.25
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.96
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[2-chloro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline (CID 25260689) is 4-[2-chloro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[2-chloro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[2-chloro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline is Cc1nc(-c2cc(Oc3cccc(S(=O)(=O)C(C)C)c3)ccc2Cl)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of 4-[2-chloro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
The InChIKey is GBPKKQKIXRYNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O3S/c1-14(2)35(32,33)18-7-4-6-16(12-18)34-17-10-11-22(26)20(13-17)23-19-8-5-9-21(25(27,28)29)24(19)31-15(3)30-23/h4-14H,1-3H3.
What are the key properties of 4-[2-chloro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
4-[2-chloro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline has a molecular weight of 520.96 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline is sourced from PubChem (CID 25260689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).