N-[7-[5-(ethylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide

C22H23N3O3S — CID 67974962

IUPACN-[7-[5-(ethylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCCS(=O)(=O)Nc1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIInChI=1S/C22H23N3O3S/c1-3-29(27,28)25-19-9-4-14(2)20(12-19)17-8-7-16-11-21(23-13-18(16)10-17)24-22(26)15-5-6-15/h4,7-13,15,25H,3,5-6H2,1-2H3,(H,23,24,26)
InChIKeyMREPUGARIHJQHJ-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.32
Rot. Bonds6

About N-[7-[5-(ethylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide

N-[7-[5-(ethylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 67974962) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[7-[5-(ethylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-[5-(ethylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID67974962
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[7-[5-(ethylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCCS(=O)(=O)Nc1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIInChI=1S/C22H23N3O3S/c1-3-29(27,28)25-19-9-4-14(2)20(12-19)17-8-7-16-11-21(23-13-18(16)10-17)24-22(26)15-5-6-15/h4,7-13,15,25H,3,5-6H2,1-2H3,(H,23,24,26)
InChIKeyMREPUGARIHJQHJ-UHFFFAOYSA-N
XLogP4.32
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[7-[5-(ethylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[7-[5-(ethylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-[5-(ethylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 67974962) is N-[7-[5-(ethylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-[5-(ethylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-[5-(ethylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide is CCS(=O)(=O)Nc1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1.
What is the InChIKey of N-[7-[5-(ethylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is MREPUGARIHJQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-3-29(27,28)25-19-9-4-14(2)20(12-19)17-8-7-16-11-21(23-13-18(16)10-17)24-22(26)15-5-6-15/h4,7-13,15,25H,3,5-6H2,1-2H3,(H,23,24,26).
What are the key properties of N-[7-[5-(ethylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[7-[5-(ethylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 409.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[5-(ethylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 67974962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).