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

C25H21ClN4O4S — CID 90130004

IUPAC2-chloro-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3COCCS3(=O)=O)cc2Cl)cc1-c1ncc2ccccc2n1
InChIInChI=1S/C25H21ClN4O4S/c1-16-6-7-18(12-21(16)24-27-14-17-4-2-3-5-23(17)29-24)28-25(31)20-9-8-19(13-22(20)26)30-15-34-10-11-35(30,32)33/h2-9,12-14H,10-11,15H2,1H3,(H,28,31)
InChIKeyVSLMPVOUSBPIRO-UHFFFAOYSA-N
MW508.99 g/mol
LogP4.63
Rot. Bonds4

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

2-chloro-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide (PubChem CID 90130004) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is 2-chloro-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
PubChem CID90130004
Molecular FormulaC25H21ClN4O4S
Molecular Weight508.99 g/mol
Exact Mass508.10
IUPAC Name2-chloro-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3COCCS3(=O)=O)cc2Cl)cc1-c1ncc2ccccc2n1
InChIInChI=1S/C25H21ClN4O4S/c1-16-6-7-18(12-21(16)24-27-14-17-4-2-3-5-23(17)29-24)28-25(31)20-9-8-19(13-22(20)26)30-15-34-10-11-35(30,32)33/h2-9,12-14H,10-11,15H2,1H3,(H,28,31)
InChIKeyVSLMPVOUSBPIRO-UHFFFAOYSA-N
XLogP4.63
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide?
The IUPAC name of 2-chloro-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide (CID 90130004) is 2-chloro-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide.
What is the SMILES notation for 2-chloro-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide?
The canonical SMILES for 2-chloro-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(N3COCCS3(=O)=O)cc2Cl)cc1-c1ncc2ccccc2n1.
What is the InChIKey of 2-chloro-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide?
The InChIKey is VSLMPVOUSBPIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-16-6-7-18(12-21(16)24-27-14-17-4-2-3-5-23(17)29-24)28-25(31)20-9-8-19(13-22(20)26)30-15-34-10-11-35(30,32)33/h2-9,12-14H,10-11,15H2,1H3,(H,28,31).
What are the key properties of 2-chloro-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide?
2-chloro-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide has a molecular weight of 508.99 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide is sourced from PubChem (CID 90130004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).