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

C25H22ClN3O4S2 — CID 90129962

IUPACN-(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)cc1
InChIInChI=1S/C25H22ClN3O4S2/c26-24-12-7-19(17-23(24)25-22-6-2-1-5-18(22)13-14-27-25)28-35(32,33)21-10-8-20(9-11-21)29-15-3-4-16-34(29,30)31/h1-2,5-14,17,28H,3-4,15-16H2
InChIKeyJYPWZYPYGNPEMK-UHFFFAOYSA-N
MW528.06 g/mol
LogP5.29
Rot. Bonds5

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

N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide (PubChem CID 90129962) has the molecular formula C25H22ClN3O4S2 and a molecular weight of 528.06 g/mol. Its IUPAC name is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
PubChem CID90129962
Molecular FormulaC25H22ClN3O4S2
Molecular Weight528.06 g/mol
Exact Mass527.07
IUPAC NameN-(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)cc1
InChIInChI=1S/C25H22ClN3O4S2/c26-24-12-7-19(17-23(24)25-22-6-2-1-5-18(22)13-14-27-25)28-35(32,33)21-10-8-20(9-11-21)29-15-3-4-16-34(29,30)31/h1-2,5-14,17,28H,3-4,15-16H2
InChIKeyJYPWZYPYGNPEMK-UHFFFAOYSA-N
XLogP5.29
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.06
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CID 90129948
4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
CID 90130060
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide
CID 123931262
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
CID 90130072
3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 90130370
N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-piperazin-1-ylpyridine-3-sulfonamide
CID 70933734
N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
CID 144620827
4-(1,1-dioxothiazinan-2-yl)-N-phenylbenzenesulfonamide
CID 7517150
6-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-isoquinolin-1-ylphenyl)pyridine-3-sulfonamide
CID 70933736
N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane
CID 144620826
N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 90130319
3-chloro-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]benzenesulfonamide
CID 7584632

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
The IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide (CID 90129962) is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
The canonical SMILES for 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)cc1.
What is the InChIKey of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
The InChIKey is JYPWZYPYGNPEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S2/c26-24-12-7-19(17-23(24)25-22-6-2-1-5-18(22)13-14-27-25)28-35(32,33)21-10-8-20(9-11-21)29-15-3-4-16-34(29,30)31/h1-2,5-14,17,28H,3-4,15-16H2.
What are the key properties of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide has a molecular weight of 528.06 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide is sourced from PubChem (CID 90129962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).