N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(ethylsulfonylamino)benzamide

C24H20ClN3O3S — CID 71263528

IUPACN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(ethylsulfonylamino)benzamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)cc1
InChIInChI=1S/C24H20ClN3O3S/c1-2-32(30,31)28-18-9-7-17(8-10-18)24(29)27-19-11-12-22(25)21(15-19)23-20-6-4-3-5-16(20)13-14-26-23/h3-15,28H,2H2,1H3,(H,27,29)
InChIKeyXIXJMIAYNPXULS-UHFFFAOYSA-N
MW465.96 g/mol
LogP5.57
Rot. Bonds6

About N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(ethylsulfonylamino)benzamide

N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(ethylsulfonylamino)benzamide (PubChem CID 71263528) has the molecular formula C24H20ClN3O3S and a molecular weight of 465.96 g/mol. Its IUPAC name is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(ethylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(ethylsulfonylamino)benzamide
PubChem CID71263528
Molecular FormulaC24H20ClN3O3S
Molecular Weight465.96 g/mol
Exact Mass465.09
IUPAC NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(ethylsulfonylamino)benzamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)cc1
InChIInChI=1S/C24H20ClN3O3S/c1-2-32(30,31)28-18-9-7-17(8-10-18)24(29)27-19-11-12-22(25)21(15-19)23-20-6-4-3-5-16(20)13-14-26-23/h3-15,28H,2H2,1H3,(H,27,29)
InChIKeyXIXJMIAYNPXULS-UHFFFAOYSA-N
XLogP5.57
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.96
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(ethylsulfonylamino)benzamide?
The IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(ethylsulfonylamino)benzamide (CID 71263528) is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(ethylsulfonylamino)benzamide.
What is the SMILES notation for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(ethylsulfonylamino)benzamide?
The canonical SMILES for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(ethylsulfonylamino)benzamide is CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)cc1.
What is the InChIKey of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(ethylsulfonylamino)benzamide?
The InChIKey is XIXJMIAYNPXULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3S/c1-2-32(30,31)28-18-9-7-17(8-10-18)24(29)27-19-11-12-22(25)21(15-19)23-20-6-4-3-5-16(20)13-14-26-23/h3-15,28H,2H2,1H3,(H,27,29).
What are the key properties of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(ethylsulfonylamino)benzamide?
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(ethylsulfonylamino)benzamide has a molecular weight of 465.96 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(ethylsulfonylamino)benzamide is sourced from PubChem (CID 71263528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).