5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione

C17H23N3O4S — CID 119990661

IUPAC5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione
SMILESCCNCC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1
InChIInChI=1S/C17H23N3O4S/c1-3-18-11-12-6-8-20(9-7-12)25(23,24)13-4-5-14-15(10-13)17(22)19(2)16(14)21/h4-5,10,12,18H,3,6-9,11H2,1-2H3
InChIKeyFZXOGKAGVVKZCN-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.92
Rot. Bonds5

About 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione

5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione (PubChem CID 119990661) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione
PubChem CID119990661
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione
SMILESCCNCC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1
InChIInChI=1S/C17H23N3O4S/c1-3-18-11-12-6-8-20(9-7-12)25(23,24)13-4-5-14-15(10-13)17(22)19(2)16(14)21/h4-5,10,12,18H,3,6-9,11H2,1-2H3
InChIKeyFZXOGKAGVVKZCN-UHFFFAOYSA-N
XLogP0.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.92
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

2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione
CID 119978462
7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 119990641
N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990721
N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990644
6-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 119990207
N-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine
CID 120711972
N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120712006
3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbenzamide
CID 119990219
N-[4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide;hydrochloride
CID 119990495
N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990728
N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990196
2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylisoindole-1,3-dione;hydrochloride
CID 119991239

Frequently Asked Questions

What is the IUPAC name of 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione (CID 119990661) is 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione is CCNCC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1.
What is the InChIKey of 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione?
The InChIKey is FZXOGKAGVVKZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-3-18-11-12-6-8-20(9-7-12)25(23,24)13-4-5-14-15(10-13)17(22)19(2)16(14)21/h4-5,10,12,18H,3,6-9,11H2,1-2H3.
What are the key properties of 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione?
5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione has a molecular weight of 365.46 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione is sourced from PubChem (CID 119990661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).