2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione

C16H21N3O4S — CID 119978462

IUPAC2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione
SMILESCNCC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1
InChIInChI=1S/C16H21N3O4S/c1-17-10-11-5-7-19(8-6-11)24(22,23)12-3-4-13-14(9-12)16(21)18(2)15(13)20/h3-4,9,11,17H,5-8,10H2,1-2H3
InChIKeyRRWDVZVDZBFZGI-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.53
Rot. Bonds4

About 2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione

2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione (PubChem CID 119978462) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione
PubChem CID119978462
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione
SMILESCNCC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1
InChIInChI=1S/C16H21N3O4S/c1-17-10-11-5-7-19(8-6-11)24(22,23)12-3-4-13-14(9-12)16(21)18(2)15(13)20/h3-4,9,11,17H,5-8,10H2,1-2H3
InChIKeyRRWDVZVDZBFZGI-UHFFFAOYSA-N
XLogP0.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.53
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

5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione
CID 119990661
2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylisoindole-1,3-dione;hydrochloride
CID 119991239
1-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978268
1-[1-(6-bromonaphthalen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 120709764
N-methyl-1-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanamine;hydrochloride
CID 119978069
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylmethanamine
CID 119978298
N,2-dimethyl-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 120875001
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381
N,N,2-trimethyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylaniline;hydrochloride
CID 119978372
N-methyl-1-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119978068
N-[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 119978149
N-methyl-1-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]methanamine;hydrochloride
CID 120709736

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione?
The IUPAC name of 2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione (CID 119978462) is 2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione is CNCC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1.
What is the InChIKey of 2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione?
The InChIKey is RRWDVZVDZBFZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-17-10-11-5-7-19(8-6-11)24(22,23)12-3-4-13-14(9-12)16(21)18(2)15(13)20/h3-4,9,11,17H,5-8,10H2,1-2H3.
What are the key properties of 2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione?
2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione has a molecular weight of 351.43 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione is sourced from PubChem (CID 119978462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).