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

C25H22ClN3O5S2 — CID 90129891

IUPAC2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12
InChIInChI=1S/C25H22ClN3O5S2/c1-17-6-7-19(14-22(17)25-21-5-3-2-4-18(21)10-11-27-25)28-36(32,33)24-9-8-20(15-23(24)26)29-12-13-34-16-35(29,30)31/h2-11,14-15,28H,12-13,16H2,1H3
InChIKeySDMKXIPCNPIITA-UHFFFAOYSA-N
MW544.05 g/mol
LogP4.79
Rot. Bonds5

About 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-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide (PubChem CID 90129891) has the molecular formula C25H22ClN3O5S2 and a molecular weight of 544.05 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)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
PubChem CID90129891
Molecular FormulaC25H22ClN3O5S2
Molecular Weight544.05 g/mol
Exact Mass543.07
IUPAC Name2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12
InChIInChI=1S/C25H22ClN3O5S2/c1-17-6-7-19(14-22(17)25-21-5-3-2-4-18(21)10-11-27-25)28-36(32,33)24-9-8-20(15-23(24)26)29-12-13-34-16-35(29,30)31/h2-11,14-15,28H,12-13,16H2,1H3
InChIKeySDMKXIPCNPIITA-UHFFFAOYSA-N
XLogP4.79
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.05
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)benzenesulfonamide?
The IUPAC name of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide (CID 90129891) is 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide.
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)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=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)benzenesulfonamide?
The InChIKey is SDMKXIPCNPIITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5S2/c1-17-6-7-19(14-22(17)25-21-5-3-2-4-18(21)10-11-27-25)28-36(32,33)24-9-8-20(15-23(24)26)29-12-13-34-16-35(29,30)31/h2-11,14-15,28H,12-13,16H2,1H3.
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)benzenesulfonamide?
2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide has a molecular weight of 544.05 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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)benzenesulfonamide is sourced from PubChem (CID 90129891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).