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

C24H18ClF3N2O3S — CID 25260688

IUPAC4-[2-chloro-5-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline
SMILESCCS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-c3nc(C)nc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C24H18ClF3N2O3S/c1-3-34(31,32)17-7-4-6-15(12-17)33-16-10-11-21(25)19(13-16)22-18-8-5-9-20(24(26,27)28)23(18)30-14(2)29-22/h4-13H,3H2,1-2H3
InChIKeyQBNANVXWDHHKKE-UHFFFAOYSA-N
MW506.93 g/mol
LogP6.86
Rot. Bonds5

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

4-[2-chloro-5-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline (PubChem CID 25260688) has the molecular formula C24H18ClF3N2O3S and a molecular weight of 506.93 g/mol. Its IUPAC name is 4-[2-chloro-5-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[2-chloro-5-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline
PubChem CID25260688
Molecular FormulaC24H18ClF3N2O3S
Molecular Weight506.93 g/mol
Exact Mass506.07
IUPAC Name4-[2-chloro-5-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline
SMILESCCS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-c3nc(C)nc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C24H18ClF3N2O3S/c1-3-34(31,32)17-7-4-6-15(12-17)33-16-10-11-21(25)19(13-16)22-18-8-5-9-20(24(26,27)28)23(18)30-14(2)29-22/h4-13H,3H2,1-2H3
InChIKeyQBNANVXWDHHKKE-UHFFFAOYSA-N
XLogP6.86
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.93
LogP ≤ 56.86
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-ethylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[2-chloro-5-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline (CID 25260688) is 4-[2-chloro-5-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[2-chloro-5-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[2-chloro-5-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline is CCS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-c3nc(C)nc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 4-[2-chloro-5-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
The InChIKey is QBNANVXWDHHKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O3S/c1-3-34(31,32)17-7-4-6-15(12-17)33-16-10-11-21(25)19(13-16)22-18-8-5-9-20(24(26,27)28)23(18)30-14(2)29-22/h4-13H,3H2,1-2H3.
What are the key properties of 4-[2-chloro-5-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline?
4-[2-chloro-5-(3-ethylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline has a molecular weight of 506.93 g/mol, XLogP of 6.86, 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-ethylsulfonylphenoxy)phenyl]-2-methyl-8-(trifluoromethyl)quinazoline is sourced from PubChem (CID 25260688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).