2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide

C25H23ClN4O4S2 — CID 118463231

IUPAC2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCCNS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12
InChIInChI=1S/C25H23ClN4O4S2/c1-17-7-8-19(15-22(17)25-21-6-3-2-5-18(21)11-13-27-25)29-35(31,32)24-10-9-20(16-23(24)26)30-14-4-12-28-36(30,33)34/h2-3,5-11,13,15-16,28-29H,4,12,14H2,1H3
InChIKeyDMONVNWCOFQDCY-UHFFFAOYSA-N
MW543.07 g/mol
LogP4.71
Rot. Bonds5

About 2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide

2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide (PubChem CID 118463231) has the molecular formula C25H23ClN4O4S2 and a molecular weight of 543.07 g/mol. Its IUPAC name is 2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
PubChem CID118463231
Molecular FormulaC25H23ClN4O4S2
Molecular Weight543.07 g/mol
Exact Mass542.08
IUPAC Name2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCCNS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12
InChIInChI=1S/C25H23ClN4O4S2/c1-17-7-8-19(15-22(17)25-21-6-3-2-5-18(21)11-13-27-25)29-35(31,32)24-10-9-20(16-23(24)26)30-14-4-12-28-36(30,33)34/h2-3,5-11,13,15-16,28-29H,4,12,14H2,1H3
InChIKeyDMONVNWCOFQDCY-UHFFFAOYSA-N
XLogP4.71
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.07
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide (CID 118463231) is 2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(N3CCCNS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12.
What is the InChIKey of 2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
The InChIKey is DMONVNWCOFQDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S2/c1-17-7-8-19(15-22(17)25-21-6-3-2-5-18(21)11-13-27-25)29-35(31,32)24-10-9-20(16-23(24)26)30-14-4-12-28-36(30,33)34/h2-3,5-11,13,15-16,28-29H,4,12,14H2,1H3.
What are the key properties of 2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide has a molecular weight of 543.07 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 118463231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).