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

C24H22N4O4S2 — CID 90129880

IUPAC4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfinamide
SMILESCc1ccc(NS(=O)c2ccc(N3CCOCS3(=O)=O)cc2)cc1-c1ncc2ccccc2n1
InChIInChI=1S/C24H22N4O4S2/c1-17-6-7-19(14-22(17)24-25-15-18-4-2-3-5-23(18)26-24)27-33(29)21-10-8-20(9-11-21)28-12-13-32-16-34(28,30)31/h2-11,14-15,27H,12-13,16H2,1H3
InChIKeyHULDPLVFNKPWOD-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.86
Rot. Bonds5

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

4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfinamide (PubChem CID 90129880) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfinamide.

Molecular Properties

Compound Name4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfinamide
PubChem CID90129880
Molecular FormulaC24H22N4O4S2
Molecular Weight494.60 g/mol
Exact Mass494.11
IUPAC Name4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfinamide
SMILESCc1ccc(NS(=O)c2ccc(N3CCOCS3(=O)=O)cc2)cc1-c1ncc2ccccc2n1
InChIInChI=1S/C24H22N4O4S2/c1-17-6-7-19(14-22(17)24-25-15-18-4-2-3-5-23(18)26-24)27-33(29)21-10-8-20(9-11-21)28-12-13-32-16-34(28,30)31/h2-11,14-15,27H,12-13,16H2,1H3
InChIKeyHULDPLVFNKPWOD-UHFFFAOYSA-N
XLogP3.86
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide
CID 118462982
butane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide
CID 144621193
2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide
CID 159117634
2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
CID 118463035
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
CID 90129976
N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
CID 90130071
N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane
CID 144621442
2-chloro-N-(4-chloro-3-methylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
CID 118463251
N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide
CID 144621279
4-(1,1-dioxothiazetidin-2-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzamide
CID 90129755
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
CID 90129985
N-[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-4-methyl-3-(1,6-naphthyridin-2-yl)aniline
CID 123671663

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfinamide?
The IUPAC name of 4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfinamide (CID 90129880) is 4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfinamide.
What is the SMILES notation for 4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfinamide?
The canonical SMILES for 4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfinamide is Cc1ccc(NS(=O)c2ccc(N3CCOCS3(=O)=O)cc2)cc1-c1ncc2ccccc2n1.
What is the InChIKey of 4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfinamide?
The InChIKey is HULDPLVFNKPWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-17-6-7-19(14-22(17)24-25-15-18-4-2-3-5-23(18)26-24)27-33(29)21-10-8-20(9-11-21)28-12-13-32-16-34(28,30)31/h2-11,14-15,27H,12-13,16H2,1H3.
What are the key properties of 4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfinamide?
4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfinamide has a molecular weight of 494.60 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfinamide is sourced from PubChem (CID 90129880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).