4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide

C22H23N3O3S — CID 17472994

IUPAC4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc1
InChIInChI=1S/C22H23N3O3S/c1-29(27,28)17-7-5-16(6-8-17)22(26)24-20-9-10-21(25-13-3-2-4-14-25)18-11-12-23-15-19(18)20/h5-12,15H,2-4,13-14H2,1H3,(H,24,26)
InChIKeyNEOGCKVIJXIMOD-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.88
Rot. Bonds4

About 4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide

4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide (PubChem CID 17472994) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
PubChem CID17472994
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc1
InChIInChI=1S/C22H23N3O3S/c1-29(27,28)17-7-5-16(6-8-17)22(26)24-20-9-10-21(25-13-3-2-4-14-25)18-11-12-23-15-19(18)20/h5-12,15H,2-4,13-14H2,1H3,(H,24,26)
InChIKeyNEOGCKVIJXIMOD-UHFFFAOYSA-N
XLogP3.88
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 25413509
4-methyl-N-(5-piperidin-1-ylisoquinolin-8-yl)-1,3-thiazole-5-carboxamide
CID 55706633
N-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide
CID 17475479
N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide
CID 39235528
3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide
CID 71889673
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(5-piperidin-1-ylisoquinolin-8-yl)propanamide
CID 26074590
2-(4-methoxyphenyl)-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 26074503
N-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide
CID 8763187
2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 37314091
2-cyclohexyloxy-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 71889674
4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide
CID 3404667
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonylbenzamide
CID 18284846

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide?
The IUPAC name of 4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide (CID 17472994) is 4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide.
What is the SMILES notation for 4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide?
The canonical SMILES for 4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide is CS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc1.
What is the InChIKey of 4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide?
The InChIKey is NEOGCKVIJXIMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-29(27,28)17-7-5-16(6-8-17)22(26)24-20-9-10-21(25-13-3-2-4-14-25)18-11-12-23-15-19(18)20/h5-12,15H,2-4,13-14H2,1H3,(H,24,26).
What are the key properties of 4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide?
4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide has a molecular weight of 409.51 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide is sourced from PubChem (CID 17472994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).