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

C26H24ClN3O4S2 — CID 90129822

IUPAC2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCCCS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12
InChIInChI=1S/C26H24ClN3O4S2/c1-18-8-9-20(16-23(18)26-22-7-3-2-6-19(22)12-13-28-26)29-36(33,34)25-11-10-21(17-24(25)27)30-14-4-5-15-35(30,31)32/h2-3,6-13,16-17,29H,4-5,14-15H2,1H3
InChIKeyTYOPUZIBDXGWMQ-UHFFFAOYSA-N
MW542.08 g/mol
LogP5.59
Rot. Bonds5

About 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide

2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide (PubChem CID 90129822) has the molecular formula C26H24ClN3O4S2 and a molecular weight of 542.08 g/mol. Its IUPAC name is 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
PubChem CID90129822
Molecular FormulaC26H24ClN3O4S2
Molecular Weight542.08 g/mol
Exact Mass541.09
IUPAC Name2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCCCS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12
InChIInChI=1S/C26H24ClN3O4S2/c1-18-8-9-20(16-23(18)26-22-7-3-2-6-19(22)12-13-28-26)29-36(33,34)25-11-10-21(17-24(25)27)30-14-4-5-15-35(30,31)32/h2-3,6-13,16-17,29H,4-5,14-15H2,1H3
InChIKeyTYOPUZIBDXGWMQ-UHFFFAOYSA-N
XLogP5.59
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.08
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide (CID 90129822) is 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(N3CCCCS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12.
What is the InChIKey of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
The InChIKey is TYOPUZIBDXGWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4S2/c1-18-8-9-20(16-23(18)26-22-7-3-2-6-19(22)12-13-28-26)29-36(33,34)25-11-10-21(17-24(25)27)30-14-4-5-15-35(30,31)32/h2-3,6-13,16-17,29H,4-5,14-15H2,1H3.
What are the key properties of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide has a molecular weight of 542.08 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 90129822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).