N-(3-chloro-5-isoquinolin-1-ylphenyl)-4-[ethyl(propylsulfinyl)amino]benzamide

C27H26ClN3O2S — CID 144621374

IUPACN-(3-chloro-5-isoquinolin-1-ylphenyl)-4-[ethyl(propylsulfinyl)amino]benzamide
SMILESCCCS(=O)N(CC)c1ccc(C(=O)Nc2cc(Cl)cc(-c3nccc4ccccc34)c2)cc1
InChIInChI=1S/C27H26ClN3O2S/c1-3-15-34(33)31(4-2)24-11-9-20(10-12-24)27(32)30-23-17-21(16-22(28)18-23)26-25-8-6-5-7-19(25)13-14-29-26/h5-14,16-18H,3-4,15H2,1-2H3,(H,30,32)
InChIKeyVKPWXXUFGBYFLB-UHFFFAOYSA-N
MW492.04 g/mol
LogP6.71
Rot. Bonds8

About N-(3-chloro-5-isoquinolin-1-ylphenyl)-4-[ethyl(propylsulfinyl)amino]benzamide

N-(3-chloro-5-isoquinolin-1-ylphenyl)-4-[ethyl(propylsulfinyl)amino]benzamide (PubChem CID 144621374) has the molecular formula C27H26ClN3O2S and a molecular weight of 492.04 g/mol. Its IUPAC name is N-(3-chloro-5-isoquinolin-1-ylphenyl)-4-[ethyl(propylsulfinyl)amino]benzamide.

Molecular Properties

Compound NameN-(3-chloro-5-isoquinolin-1-ylphenyl)-4-[ethyl(propylsulfinyl)amino]benzamide
PubChem CID144621374
Molecular FormulaC27H26ClN3O2S
Molecular Weight492.04 g/mol
Exact Mass491.14
IUPAC NameN-(3-chloro-5-isoquinolin-1-ylphenyl)-4-[ethyl(propylsulfinyl)amino]benzamide
SMILESCCCS(=O)N(CC)c1ccc(C(=O)Nc2cc(Cl)cc(-c3nccc4ccccc34)c2)cc1
InChIInChI=1S/C27H26ClN3O2S/c1-3-15-34(33)31(4-2)24-11-9-20(10-12-24)27(32)30-23-17-21(16-22(28)18-23)26-25-8-6-5-7-19(25)13-14-29-26/h5-14,16-18H,3-4,15H2,1-2H3,(H,30,32)
InChIKeyVKPWXXUFGBYFLB-UHFFFAOYSA-N
XLogP6.71
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.04
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-[ethyl(ethylsulfinyl)amino]benzamide
CID 144621594
N-[4-chloro-3-(5-isocyano-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;N-(3-chloro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;N-[4-chloro-3-(4-methyl-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 157293440
4-N-(3,5-dichlorophenyl)-1-N-propylbenzene-1,4-dicarboxamide
CID 109043049
5-ethylsulfonyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-1H-indole-2-carboxamide
CID 70934880
N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide
CID 70933654
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582323
N-(3,5-dichlorophenyl)-4-hexoxybenzamide
CID 4933557
N-(3,5-dichlorophenyl)-4-heptoxybenzamide
CID 4950610
N-[3-chloro-5-[(4-methoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 68786791
N-(3,5-dichlorophenyl)-4-(pentanoylamino)benzamide
CID 4630686
N-(3,5-dimethylphenyl)-2-(N-ethylanilino)pyrimidine-4-carboxamide
CID 109315184
[2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823384

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-isoquinolin-1-ylphenyl)-4-[ethyl(propylsulfinyl)amino]benzamide?
The IUPAC name of N-(3-chloro-5-isoquinolin-1-ylphenyl)-4-[ethyl(propylsulfinyl)amino]benzamide (CID 144621374) is N-(3-chloro-5-isoquinolin-1-ylphenyl)-4-[ethyl(propylsulfinyl)amino]benzamide.
What is the SMILES notation for N-(3-chloro-5-isoquinolin-1-ylphenyl)-4-[ethyl(propylsulfinyl)amino]benzamide?
The canonical SMILES for N-(3-chloro-5-isoquinolin-1-ylphenyl)-4-[ethyl(propylsulfinyl)amino]benzamide is CCCS(=O)N(CC)c1ccc(C(=O)Nc2cc(Cl)cc(-c3nccc4ccccc34)c2)cc1.
What is the InChIKey of N-(3-chloro-5-isoquinolin-1-ylphenyl)-4-[ethyl(propylsulfinyl)amino]benzamide?
The InChIKey is VKPWXXUFGBYFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2S/c1-3-15-34(33)31(4-2)24-11-9-20(10-12-24)27(32)30-23-17-21(16-22(28)18-23)26-25-8-6-5-7-19(25)13-14-29-26/h5-14,16-18H,3-4,15H2,1-2H3,(H,30,32).
What are the key properties of N-(3-chloro-5-isoquinolin-1-ylphenyl)-4-[ethyl(propylsulfinyl)amino]benzamide?
N-(3-chloro-5-isoquinolin-1-ylphenyl)-4-[ethyl(propylsulfinyl)amino]benzamide has a molecular weight of 492.04 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-isoquinolin-1-ylphenyl)-4-[ethyl(propylsulfinyl)amino]benzamide is sourced from PubChem (CID 144621374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).