2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide

C24H18Cl2N4O4S — CID 90130353

IUPAC2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1)c1ccc(N2COCCS2(=O)=O)cc1Cl
InChIInChI=1S/C24H18Cl2N4O4S/c25-20-8-5-16(11-19(20)23-27-13-15-3-1-2-4-22(15)29-23)28-24(31)18-7-6-17(12-21(18)26)30-14-34-9-10-35(30,32)33/h1-8,11-13H,9-10,14H2,(H,28,31)
InChIKeyFJMBMTQQHQXHBU-UHFFFAOYSA-N
MW529.41 g/mol
LogP4.98
Rot. Bonds4

About 2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide

2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide (PubChem CID 90130353) has the molecular formula C24H18Cl2N4O4S and a molecular weight of 529.41 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
PubChem CID90130353
Molecular FormulaC24H18Cl2N4O4S
Molecular Weight529.41 g/mol
Exact Mass528.04
IUPAC Name2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1)c1ccc(N2COCCS2(=O)=O)cc1Cl
InChIInChI=1S/C24H18Cl2N4O4S/c25-20-8-5-16(11-19(20)23-27-13-15-3-1-2-4-22(15)29-23)28-24(31)18-7-6-17(12-21(18)26)30-14-34-9-10-35(30,32)33/h1-8,11-13H,9-10,14H2,(H,28,31)
InChIKeyFJMBMTQQHQXHBU-UHFFFAOYSA-N
XLogP4.98
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.41
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide?
The IUPAC name of 2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide (CID 90130353) is 2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide?
The canonical SMILES for 2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1)c1ccc(N2COCCS2(=O)=O)cc1Cl.
What is the InChIKey of 2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide?
The InChIKey is FJMBMTQQHQXHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O4S/c25-20-8-5-16(11-19(20)23-27-13-15-3-1-2-4-22(15)29-23)28-24(31)18-7-6-17(12-21(18)26)30-14-34-9-10-35(30,32)33/h1-8,11-13H,9-10,14H2,(H,28,31).
What are the key properties of 2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide?
2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide has a molecular weight of 529.41 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide is sourced from PubChem (CID 90130353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).