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

C24H20Cl2N4O4S2 — CID 90129879

IUPAC2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCNS2(=O)=O)cc1Cl
InChIInChI=1S/C24H20Cl2N4O4S2/c25-21-8-6-17(14-20(21)24-19-5-2-1-4-16(19)10-12-27-24)29-35(31,32)23-9-7-18(15-22(23)26)30-13-3-11-28-36(30,33)34/h1-2,4-10,12,14-15,28-29H,3,11,13H2
InChIKeyYDRNMANUACDTGC-UHFFFAOYSA-N
MW563.49 g/mol
LogP5.05
Rot. Bonds5

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

2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide (PubChem CID 90129879) has the molecular formula C24H20Cl2N4O4S2 and a molecular weight of 563.49 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide
PubChem CID90129879
Molecular FormulaC24H20Cl2N4O4S2
Molecular Weight563.49 g/mol
Exact Mass562.03
IUPAC Name2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCNS2(=O)=O)cc1Cl
InChIInChI=1S/C24H20Cl2N4O4S2/c25-21-8-6-17(14-20(21)24-19-5-2-1-4-16(19)10-12-27-24)29-35(31,32)23-9-7-18(15-22(23)26)30-13-3-11-28-36(30,33)34/h1-2,4-10,12,14-15,28-29H,3,11,13H2
InChIKeyYDRNMANUACDTGC-UHFFFAOYSA-N
XLogP5.05
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.49
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide (CID 90129879) is 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide is O=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCNS2(=O)=O)cc1Cl.
What is the InChIKey of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide?
The InChIKey is YDRNMANUACDTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O4S2/c25-21-8-6-17(14-20(21)24-19-5-2-1-4-16(19)10-12-27-24)29-35(31,32)23-9-7-18(15-22(23)26)30-13-3-11-28-36(30,33)34/h1-2,4-10,12,14-15,28-29H,3,11,13H2.
What are the key properties of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide?
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide has a molecular weight of 563.49 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide is sourced from PubChem (CID 90129879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).