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

C23H18ClFN2O3S — CID 25260997

IUPAC8-chloro-4-[2-fluoro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]quinazoline
SMILESCC(C)S(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C23H18ClFN2O3S/c1-14(2)31(28,29)17-6-3-5-15(11-17)30-16-9-10-21(25)19(12-16)22-18-7-4-8-20(24)23(18)27-13-26-22/h3-14H,1-2H3
InChIKeyIGUJAQHQCRSQDH-UHFFFAOYSA-N
MW456.93 g/mol
LogP6.06
Rot. Bonds5

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

8-chloro-4-[2-fluoro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]quinazoline (PubChem CID 25260997) has the molecular formula C23H18ClFN2O3S and a molecular weight of 456.93 g/mol. Its IUPAC name is 8-chloro-4-[2-fluoro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]quinazoline.

Molecular Properties

Compound Name8-chloro-4-[2-fluoro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]quinazoline
PubChem CID25260997
Molecular FormulaC23H18ClFN2O3S
Molecular Weight456.93 g/mol
Exact Mass456.07
IUPAC Name8-chloro-4-[2-fluoro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]quinazoline
SMILESCC(C)S(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C23H18ClFN2O3S/c1-14(2)31(28,29)17-6-3-5-15(11-17)30-16-9-10-21(25)19(12-16)22-18-7-4-8-20(24)23(18)27-13-26-22/h3-14H,1-2H3
InChIKeyIGUJAQHQCRSQDH-UHFFFAOYSA-N
XLogP6.06
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[2-fluoro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]quinazoline?
The IUPAC name of 8-chloro-4-[2-fluoro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]quinazoline (CID 25260997) is 8-chloro-4-[2-fluoro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]quinazoline.
What is the SMILES notation for 8-chloro-4-[2-fluoro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]quinazoline?
The canonical SMILES for 8-chloro-4-[2-fluoro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]quinazoline is CC(C)S(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 8-chloro-4-[2-fluoro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]quinazoline?
The InChIKey is IGUJAQHQCRSQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O3S/c1-14(2)31(28,29)17-6-3-5-15(11-17)30-16-9-10-21(25)19(12-16)22-18-7-4-8-20(24)23(18)27-13-26-22/h3-14H,1-2H3.
What are the key properties of 8-chloro-4-[2-fluoro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]quinazoline?
8-chloro-4-[2-fluoro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]quinazoline has a molecular weight of 456.93 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[2-fluoro-5-(3-propan-2-ylsulfonylphenoxy)phenyl]quinazoline is sourced from PubChem (CID 25260997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).