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

C20H13Cl2N3O3S — CID 46213131

IUPAC3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C20H13Cl2N3O3S/c21-17-8-7-13(28-12-3-1-4-14(9-12)29(23,26)27)10-16(17)19-15-5-2-6-18(22)20(15)25-11-24-19/h1-11H,(H2,23,26,27)
InChIKeyPTIANWFGDBOHJU-UHFFFAOYSA-N
MW446.32 g/mol
LogP5.04
Rot. Bonds4

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

3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]benzenesulfonamide (PubChem CID 46213131) has the molecular formula C20H13Cl2N3O3S and a molecular weight of 446.32 g/mol. Its IUPAC name is 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]benzenesulfonamide
PubChem CID46213131
Molecular FormulaC20H13Cl2N3O3S
Molecular Weight446.32 g/mol
Exact Mass445.01
IUPAC Name3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C20H13Cl2N3O3S/c21-17-8-7-13(28-12-3-1-4-14(9-12)29(23,26)27)10-16(17)19-15-5-2-6-18(22)20(15)25-11-24-19/h1-11H,(H2,23,26,27)
InChIKeyPTIANWFGDBOHJU-UHFFFAOYSA-N
XLogP5.04
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.32
LogP ≤ 55.04
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]benzenesulfonamide?
The IUPAC name of 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]benzenesulfonamide (CID 46213131) is 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]benzenesulfonamide.
What is the SMILES notation for 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]benzenesulfonamide?
The canonical SMILES for 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]benzenesulfonamide is NS(=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]benzenesulfonamide?
The InChIKey is PTIANWFGDBOHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O3S/c21-17-8-7-13(28-12-3-1-4-14(9-12)29(23,26)27)10-16(17)19-15-5-2-6-18(22)20(15)25-11-24-19/h1-11H,(H2,23,26,27).
What are the key properties of 3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]benzenesulfonamide?
3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]benzenesulfonamide has a molecular weight of 446.32 g/mol, XLogP of 5.04, 4 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]benzenesulfonamide is sourced from PubChem (CID 46213131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).