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

C25H23N3O5S2 — CID 90129853

IUPAC4-(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)cc2)cc1-c1nccc2ccccc12
InChIInChI=1S/C25H23N3O5S2/c1-18-6-7-20(16-24(18)25-23-5-3-2-4-19(23)12-13-26-25)27-35(31,32)22-10-8-21(9-11-22)28-14-15-33-17-34(28,29)30/h2-13,16,27H,14-15,17H2,1H3
InChIKeySGHGFYCWWBFDFU-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.13
Rot. Bonds5

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

4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide (PubChem CID 90129853) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
PubChem CID90129853
Molecular FormulaC25H23N3O5S2
Molecular Weight509.61 g/mol
Exact Mass509.11
IUPAC Name4-(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)cc2)cc1-c1nccc2ccccc12
InChIInChI=1S/C25H23N3O5S2/c1-18-6-7-20(16-24(18)25-23-5-3-2-4-19(23)12-13-26-25)27-35(31,32)22-10-8-21(9-11-22)28-14-15-33-17-34(28,29)30/h2-13,16,27H,14-15,17H2,1H3
InChIKeySGHGFYCWWBFDFU-UHFFFAOYSA-N
XLogP4.13
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide (CID 90129853) is 4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 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)cc2)cc1-c1nccc2ccccc12.
What is the InChIKey of 4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
The InChIKey is SGHGFYCWWBFDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-18-6-7-20(16-24(18)25-23-5-3-2-4-19(23)12-13-26-25)27-35(31,32)22-10-8-21(9-11-22)28-14-15-33-17-34(28,29)30/h2-13,16,27H,14-15,17H2,1H3.
What are the key properties of 4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide has a molecular weight of 509.61 g/mol, XLogP of 4.13, 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-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 90129853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).