1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide

C23H25N3O3S — CID 29371674

IUPAC1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4cnccc34)CC2)c(C)c1
InChIInChI=1S/C23H25N3O3S/c1-16-6-7-22(17(2)14-16)30(28,29)26-12-9-18(10-13-26)23(27)25-21-5-3-4-19-15-24-11-8-20(19)21/h3-8,11,14-15,18H,9-10,12-13H2,1-2H3,(H,25,27)
InChIKeyCQCHBQLUNLMZCI-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.89
Rot. Bonds4

About 1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide

1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide (PubChem CID 29371674) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide
PubChem CID29371674
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4cnccc34)CC2)c(C)c1
InChIInChI=1S/C23H25N3O3S/c1-16-6-7-22(17(2)14-16)30(28,29)26-12-9-18(10-13-26)23(27)25-21-5-3-4-19-15-24-11-8-20(19)21/h3-8,11,14-15,18H,9-10,12-13H2,1-2H3,(H,25,27)
InChIKeyCQCHBQLUNLMZCI-UHFFFAOYSA-N
XLogP3.89
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide?
The IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide (CID 29371674) is 1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4cnccc34)CC2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide?
The InChIKey is CQCHBQLUNLMZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16-6-7-22(17(2)14-16)30(28,29)26-12-9-18(10-13-26)23(27)25-21-5-3-4-19-15-24-11-8-20(19)21/h3-8,11,14-15,18H,9-10,12-13H2,1-2H3,(H,25,27).
What are the key properties of 1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide?
1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)sulfonyl-N-isoquinolin-5-ylpiperidine-4-carboxamide is sourced from PubChem (CID 29371674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).