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

C25H21ClN4O4S — CID 118463115

IUPACN-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
SMILESCc1cc(N2COCCS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1
InChIInChI=1S/C25H21ClN4O4S/c1-16-12-19(30-15-34-10-11-35(30,32)33)7-8-20(16)25(31)28-18-6-9-22(26)21(13-18)24-27-14-17-4-2-3-5-23(17)29-24/h2-9,12-14H,10-11,15H2,1H3,(H,28,31)
InChIKeyHEMWDTSKTVRWCK-UHFFFAOYSA-N
MW508.99 g/mol
LogP4.63
Rot. Bonds4

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

N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide (PubChem CID 118463115) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
PubChem CID118463115
Molecular FormulaC25H21ClN4O4S
Molecular Weight508.99 g/mol
Exact Mass508.10
IUPAC NameN-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
SMILESCc1cc(N2COCCS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1
InChIInChI=1S/C25H21ClN4O4S/c1-16-12-19(30-15-34-10-11-35(30,32)33)7-8-20(16)25(31)28-18-6-9-22(26)21(13-18)24-27-14-17-4-2-3-5-23(17)29-24/h2-9,12-14H,10-11,15H2,1H3,(H,28,31)
InChIKeyHEMWDTSKTVRWCK-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 N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide?
The IUPAC name of N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide (CID 118463115) is N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide.
What is the SMILES notation for N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide?
The canonical SMILES for N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide is Cc1cc(N2COCCS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1.
What is the InChIKey of N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide?
The InChIKey is HEMWDTSKTVRWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-16-12-19(30-15-34-10-11-35(30,32)33)7-8-20(16)25(31)28-18-6-9-22(26)21(13-18)24-27-14-17-4-2-3-5-23(17)29-24/h2-9,12-14H,10-11,15H2,1H3,(H,28,31).
What are the key properties of N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide?
N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide 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 N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide is sourced from PubChem (CID 118463115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).