2-methyl-1,3-dioxo-N-(1-propylsulfonylpiperidin-4-yl)isoindole-5-carboxamide

C18H23N3O5S — CID 46456097

IUPAC2-methyl-1,3-dioxo-N-(1-propylsulfonylpiperidin-4-yl)isoindole-5-carboxamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1
InChIInChI=1S/C18H23N3O5S/c1-3-10-27(25,26)21-8-6-13(7-9-21)19-16(22)12-4-5-14-15(11-12)18(24)20(2)17(14)23/h4-5,11,13H,3,6-10H2,1-2H3,(H,19,22)
InChIKeyNEPNQFMRHLHMHJ-UHFFFAOYSA-N
MW393.47 g/mol
LogP0.85
Rot. Bonds5

About 2-methyl-1,3-dioxo-N-(1-propylsulfonylpiperidin-4-yl)isoindole-5-carboxamide

2-methyl-1,3-dioxo-N-(1-propylsulfonylpiperidin-4-yl)isoindole-5-carboxamide (PubChem CID 46456097) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-methyl-1,3-dioxo-N-(1-propylsulfonylpiperidin-4-yl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-1,3-dioxo-N-(1-propylsulfonylpiperidin-4-yl)isoindole-5-carboxamide
PubChem CID46456097
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name2-methyl-1,3-dioxo-N-(1-propylsulfonylpiperidin-4-yl)isoindole-5-carboxamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1
InChIInChI=1S/C18H23N3O5S/c1-3-10-27(25,26)21-8-6-13(7-9-21)19-16(22)12-4-5-14-15(11-12)18(24)20(2)17(14)23/h4-5,11,13H,3,6-10H2,1-2H3,(H,19,22)
InChIKeyNEPNQFMRHLHMHJ-UHFFFAOYSA-N
XLogP0.85
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 6460881
3-chloro-N-(1-propylsulfonylpiperidin-4-yl)benzamide
CID 110823059
3-methoxy-4-propan-2-yloxy-N-(1-propylsulfonylpiperidin-4-yl)benzamide
CID 55695101
5-iodo-N-(1-propylsulfonylpiperidin-4-yl)thiophene-3-carboxamide
CID 78950028
2-butyl-N-(4-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxamide
CID 78767376
6-oxo-N-(1-propylsulfonylpiperidin-4-yl)-1H-pyridazine-3-carboxamide
CID 46456038
N-(1-butylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)benzamide
CID 108563028
2-benzyl-1,3-dioxo-N-(1-propylpiperidin-4-yl)isoindole-5-carboxamide
CID 9292976
4-(5-methylpyrazol-1-yl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide
CID 46455876
N-(1-ethylsulfonylpiperidin-4-yl)-3-fluorobenzamide
CID 110823002
N-(1-ethylsulfonylpiperidin-4-yl)pyridazine-4-carboxamide
CID 127667132
3-(4-methylphenyl)-N-(1-propylsulfonylpiperidin-4-yl)-1,2-oxazole-5-carboxamide
CID 46480197

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-dioxo-N-(1-propylsulfonylpiperidin-4-yl)isoindole-5-carboxamide?
The IUPAC name of 2-methyl-1,3-dioxo-N-(1-propylsulfonylpiperidin-4-yl)isoindole-5-carboxamide (CID 46456097) is 2-methyl-1,3-dioxo-N-(1-propylsulfonylpiperidin-4-yl)isoindole-5-carboxamide.
What is the SMILES notation for 2-methyl-1,3-dioxo-N-(1-propylsulfonylpiperidin-4-yl)isoindole-5-carboxamide?
The canonical SMILES for 2-methyl-1,3-dioxo-N-(1-propylsulfonylpiperidin-4-yl)isoindole-5-carboxamide is CCCS(=O)(=O)N1CCC(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1.
What is the InChIKey of 2-methyl-1,3-dioxo-N-(1-propylsulfonylpiperidin-4-yl)isoindole-5-carboxamide?
The InChIKey is NEPNQFMRHLHMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-3-10-27(25,26)21-8-6-13(7-9-21)19-16(22)12-4-5-14-15(11-12)18(24)20(2)17(14)23/h4-5,11,13H,3,6-10H2,1-2H3,(H,19,22).
What are the key properties of 2-methyl-1,3-dioxo-N-(1-propylsulfonylpiperidin-4-yl)isoindole-5-carboxamide?
2-methyl-1,3-dioxo-N-(1-propylsulfonylpiperidin-4-yl)isoindole-5-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-dioxo-N-(1-propylsulfonylpiperidin-4-yl)isoindole-5-carboxamide is sourced from PubChem (CID 46456097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).