2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide

C26H22ClN3O4S — CID 90129840

IUPAC2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCOCS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12
InChIInChI=1S/C26H22ClN3O4S/c1-17-6-7-19(14-23(17)25-21-5-3-2-4-18(21)10-11-28-25)29-26(31)22-9-8-20(15-24(22)27)30-12-13-34-16-35(30,32)33/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)
InChIKeyQQZOSDRWLNKAGT-UHFFFAOYSA-N
MW508.00 g/mol
LogP5.24
Rot. Bonds4

About 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide

2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide (PubChem CID 90129840) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
PubChem CID90129840
Molecular FormulaC26H22ClN3O4S
Molecular Weight508.00 g/mol
Exact Mass507.10
IUPAC Name2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCOCS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12
InChIInChI=1S/C26H22ClN3O4S/c1-17-6-7-19(14-23(17)25-21-5-3-2-4-18(21)10-11-28-25)29-26(31)22-9-8-20(15-24(22)27)30-12-13-34-16-35(30,32)33/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)
InChIKeyQQZOSDRWLNKAGT-UHFFFAOYSA-N
XLogP5.24
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide?
The IUPAC name of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide (CID 90129840) is 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide.
What is the SMILES notation for 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide?
The canonical SMILES for 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(N3CCOCS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12.
What is the InChIKey of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide?
The InChIKey is QQZOSDRWLNKAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c1-17-6-7-19(14-23(17)25-21-5-3-2-4-18(21)10-11-28-25)29-26(31)22-9-8-20(15-24(22)27)30-12-13-34-16-35(30,32)33/h2-11,14-15H,12-13,16H2,1H3,(H,29,31).
What are the key properties of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide?
2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide has a molecular weight of 508.00 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide is sourced from PubChem (CID 90129840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).