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

C21H15Cl2N3O3S — CID 46200987

IUPAC3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C21H15Cl2N3O3S/c1-24-30(27,28)15-5-2-4-13(10-15)29-14-8-9-18(22)17(11-14)20-16-6-3-7-19(23)21(16)26-12-25-20/h2-12,24H,1H3
InChIKeyOETOWIXAAURBJE-UHFFFAOYSA-N
MW460.34 g/mol
LogP5.30
Rot. Bonds5

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

3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide (PubChem CID 46200987) has the molecular formula C21H15Cl2N3O3S and a molecular weight of 460.34 g/mol. Its IUPAC name is 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide
PubChem CID46200987
Molecular FormulaC21H15Cl2N3O3S
Molecular Weight460.34 g/mol
Exact Mass459.02
IUPAC Name3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C21H15Cl2N3O3S/c1-24-30(27,28)15-5-2-4-13(10-15)29-14-8-9-18(22)17(11-14)20-16-6-3-7-19(23)21(16)26-12-25-20/h2-12,24H,1H3
InChIKeyOETOWIXAAURBJE-UHFFFAOYSA-N
XLogP5.30
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide (CID 46200987) is 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-c3ncnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide?
The InChIKey is OETOWIXAAURBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O3S/c1-24-30(27,28)15-5-2-4-13(10-15)29-14-8-9-18(22)17(11-14)20-16-6-3-7-19(23)21(16)26-12-25-20/h2-12,24H,1H3.
What are the key properties of 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide?
3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide has a molecular weight of 460.34 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 46200987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).