2-[3-chloro-5-(4-ethylsulfonylpiperazin-1-yl)phenyl]-N-isoquinolin-4-ylacetamide

C23H25ClN4O3S — CID 156906490

IUPAC2-[3-chloro-5-(4-ethylsulfonylpiperazin-1-yl)phenyl]-N-isoquinolin-4-ylacetamide
SMILESCCS(=O)(=O)N1CCN(c2cc(Cl)cc(CC(=O)Nc3cncc4ccccc34)c2)CC1
InChIInChI=1S/C23H25ClN4O3S/c1-2-32(30,31)28-9-7-27(8-10-28)20-12-17(11-19(24)14-20)13-23(29)26-22-16-25-15-18-5-3-4-6-21(18)22/h3-6,11-12,14-16H,2,7-10,13H2,1H3,(H,26,29)
InChIKeyFPNVOOOMGSKXIQ-UHFFFAOYSA-N
MW473.00 g/mol
LogP3.54
Rot. Bonds6

About 2-[3-chloro-5-(4-ethylsulfonylpiperazin-1-yl)phenyl]-N-isoquinolin-4-ylacetamide

2-[3-chloro-5-(4-ethylsulfonylpiperazin-1-yl)phenyl]-N-isoquinolin-4-ylacetamide (PubChem CID 156906490) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is 2-[3-chloro-5-(4-ethylsulfonylpiperazin-1-yl)phenyl]-N-isoquinolin-4-ylacetamide.

Molecular Properties

Compound Name2-[3-chloro-5-(4-ethylsulfonylpiperazin-1-yl)phenyl]-N-isoquinolin-4-ylacetamide
PubChem CID156906490
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name2-[3-chloro-5-(4-ethylsulfonylpiperazin-1-yl)phenyl]-N-isoquinolin-4-ylacetamide
SMILESCCS(=O)(=O)N1CCN(c2cc(Cl)cc(CC(=O)Nc3cncc4ccccc34)c2)CC1
InChIInChI=1S/C23H25ClN4O3S/c1-2-32(30,31)28-9-7-27(8-10-28)20-12-17(11-19(24)14-20)13-23(29)26-22-16-25-15-18-5-3-4-6-21(18)22/h3-6,11-12,14-16H,2,7-10,13H2,1H3,(H,26,29)
InChIKeyFPNVOOOMGSKXIQ-UHFFFAOYSA-N
XLogP3.54
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(4-ethylsulfonylpiperazin-1-yl)phenyl]-N-isoquinolin-4-ylacetamide?
The IUPAC name of 2-[3-chloro-5-(4-ethylsulfonylpiperazin-1-yl)phenyl]-N-isoquinolin-4-ylacetamide (CID 156906490) is 2-[3-chloro-5-(4-ethylsulfonylpiperazin-1-yl)phenyl]-N-isoquinolin-4-ylacetamide.
What is the SMILES notation for 2-[3-chloro-5-(4-ethylsulfonylpiperazin-1-yl)phenyl]-N-isoquinolin-4-ylacetamide?
The canonical SMILES for 2-[3-chloro-5-(4-ethylsulfonylpiperazin-1-yl)phenyl]-N-isoquinolin-4-ylacetamide is CCS(=O)(=O)N1CCN(c2cc(Cl)cc(CC(=O)Nc3cncc4ccccc34)c2)CC1.
What is the InChIKey of 2-[3-chloro-5-(4-ethylsulfonylpiperazin-1-yl)phenyl]-N-isoquinolin-4-ylacetamide?
The InChIKey is FPNVOOOMGSKXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-2-32(30,31)28-9-7-27(8-10-28)20-12-17(11-19(24)14-20)13-23(29)26-22-16-25-15-18-5-3-4-6-21(18)22/h3-6,11-12,14-16H,2,7-10,13H2,1H3,(H,26,29).
What are the key properties of 2-[3-chloro-5-(4-ethylsulfonylpiperazin-1-yl)phenyl]-N-isoquinolin-4-ylacetamide?
2-[3-chloro-5-(4-ethylsulfonylpiperazin-1-yl)phenyl]-N-isoquinolin-4-ylacetamide has a molecular weight of 473.00 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(4-ethylsulfonylpiperazin-1-yl)phenyl]-N-isoquinolin-4-ylacetamide is sourced from PubChem (CID 156906490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).