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

C25H21Cl2N3O4S2 — CID 90129948

IUPAC2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCS2(=O)=O)cc1Cl
InChIInChI=1S/C25H21Cl2N3O4S2/c26-22-9-7-18(15-21(22)25-20-6-2-1-5-17(20)11-12-28-25)29-36(33,34)24-10-8-19(16-23(24)27)30-13-3-4-14-35(30,31)32/h1-2,5-12,15-16,29H,3-4,13-14H2
InChIKeyJCFFZYCKAJFUNQ-UHFFFAOYSA-N
MW562.50 g/mol
LogP5.94
Rot. Bonds5

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

2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide (PubChem CID 90129948) has the molecular formula C25H21Cl2N3O4S2 and a molecular weight of 562.50 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
PubChem CID90129948
Molecular FormulaC25H21Cl2N3O4S2
Molecular Weight562.50 g/mol
Exact Mass561.04
IUPAC Name2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCS2(=O)=O)cc1Cl
InChIInChI=1S/C25H21Cl2N3O4S2/c26-22-9-7-18(15-21(22)25-20-6-2-1-5-17(20)11-12-28-25)29-36(33,34)24-10-8-19(16-23(24)27)30-13-3-4-14-35(30,31)32/h1-2,5-12,15-16,29H,3-4,13-14H2
InChIKeyJCFFZYCKAJFUNQ-UHFFFAOYSA-N
XLogP5.94
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.50
LogP ≤ 55.94
H-Bond Donors ≤ 51
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-dioxothiazinan-2-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide (CID 90129948) is 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide is O=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCS2(=O)=O)cc1Cl.
What is the InChIKey of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
The InChIKey is JCFFZYCKAJFUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O4S2/c26-22-9-7-18(15-21(22)25-20-6-2-1-5-17(20)11-12-28-25)29-36(33,34)24-10-8-19(16-23(24)27)30-13-3-4-14-35(30,31)32/h1-2,5-12,15-16,29H,3-4,13-14H2.
What are the key properties of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide has a molecular weight of 562.50 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 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-dioxothiazinan-2-yl)benzenesulfonamide is sourced from PubChem (CID 90129948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).