3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-methylbenzenesulfonamide

C21H15ClFN3O3S — CID 46213196

IUPAC3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C21H15ClFN3O3S/c1-24-30(27,28)15-5-2-4-13(10-15)29-14-8-9-19(23)17(11-14)20-16-6-3-7-18(22)21(16)26-12-25-20/h2-12,24H,1H3
InChIKeySEQMRNAUWSINRN-UHFFFAOYSA-N
MW443.89 g/mol
LogP4.79
Rot. Bonds5

About 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-methylbenzenesulfonamide

3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-methylbenzenesulfonamide (PubChem CID 46213196) has the molecular formula C21H15ClFN3O3S and a molecular weight of 443.89 g/mol. Its IUPAC name is 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-methylbenzenesulfonamide
PubChem CID46213196
Molecular FormulaC21H15ClFN3O3S
Molecular Weight443.89 g/mol
Exact Mass443.05
IUPAC Name3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C21H15ClFN3O3S/c1-24-30(27,28)15-5-2-4-13(10-15)29-14-8-9-19(23)17(11-14)20-16-6-3-7-18(22)21(16)26-12-25-20/h2-12,24H,1H3
InChIKeySEQMRNAUWSINRN-UHFFFAOYSA-N
XLogP4.79
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-methylbenzenesulfonamide (CID 46213196) is 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-methylbenzenesulfonamide?
The InChIKey is SEQMRNAUWSINRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O3S/c1-24-30(27,28)15-5-2-4-13(10-15)29-14-8-9-19(23)17(11-14)20-16-6-3-7-18(22)21(16)26-12-25-20/h2-12,24H,1H3.
What are the key properties of 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-methylbenzenesulfonamide?
3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-methylbenzenesulfonamide has a molecular weight of 443.89 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 46213196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).