3-[[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]methyl]benzenesulfonamide

C21H15Cl2N3O3S — CID 91049869

IUPAC3-[[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(COc2ccc(Cl)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C21H15Cl2N3O3S/c22-18-8-7-14(29-11-13-3-1-4-15(9-13)30(24,27)28)10-17(18)20-16-5-2-6-19(23)21(16)26-12-25-20/h1-10,12H,11H2,(H2,24,27,28)
InChIKeyXVPNUKGZODSXQB-UHFFFAOYSA-N
MW460.34 g/mol
LogP4.83
Rot. Bonds5

About 3-[[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]methyl]benzenesulfonamide

3-[[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]methyl]benzenesulfonamide (PubChem CID 91049869) 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]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]methyl]benzenesulfonamide
PubChem CID91049869
Molecular FormulaC21H15Cl2N3O3S
Molecular Weight460.34 g/mol
Exact Mass459.02
IUPAC Name3-[[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(COc2ccc(Cl)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C21H15Cl2N3O3S/c22-18-8-7-14(29-11-13-3-1-4-15(9-13)30(24,27)28)10-17(18)20-16-5-2-6-19(23)21(16)26-12-25-20/h1-10,12H,11H2,(H2,24,27,28)
InChIKeyXVPNUKGZODSXQB-UHFFFAOYSA-N
XLogP4.83
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 54.83
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]methyl]benzenesulfonamide?
The IUPAC name of 3-[[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]methyl]benzenesulfonamide (CID 91049869) is 3-[[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]methyl]benzenesulfonamide?
The canonical SMILES for 3-[[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]methyl]benzenesulfonamide is NS(=O)(=O)c1cccc(COc2ccc(Cl)c(-c3ncnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 3-[[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]methyl]benzenesulfonamide?
The InChIKey is XVPNUKGZODSXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O3S/c22-18-8-7-14(29-11-13-3-1-4-15(9-13)30(24,27)28)10-17(18)20-16-5-2-6-19(23)21(16)26-12-25-20/h1-10,12H,11H2,(H2,24,27,28).
What are the key properties of 3-[[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]methyl]benzenesulfonamide?
3-[[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]methyl]benzenesulfonamide has a molecular weight of 460.34 g/mol, XLogP of 4.83, 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]methyl]benzenesulfonamide is sourced from PubChem (CID 91049869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).