3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride

C18H26ClN3O4S — CID 120720602

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride
SMILESCC1(CNS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)CCNCC1.Cl
InChIInChI=1S/C18H25N3O4S.ClH/c1-18(7-9-19-10-8-18)13-20-26(24,25)12-4-11-21-16(22)14-5-2-3-6-15(14)17(21)23;/h2-3,5-6,19-20H,4,7-13H2,1H3;1H
InChIKeyOWXOUUWPZMGQCJ-UHFFFAOYSA-N
MW415.94 g/mol
LogP1.40
Rot. Bonds7

About 3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride

3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride (PubChem CID 120720602) has the molecular formula C18H26ClN3O4S and a molecular weight of 415.94 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride
PubChem CID120720602
Molecular FormulaC18H26ClN3O4S
Molecular Weight415.94 g/mol
Exact Mass415.13
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride
SMILESCC1(CNS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)CCNCC1.Cl
InChIInChI=1S/C18H25N3O4S.ClH/c1-18(7-9-19-10-8-18)13-20-26(24,25)12-4-11-21-16(22)14-5-2-3-6-15(14)17(21)23;/h2-3,5-6,19-20H,4,7-13H2,1H3;1H
InChIKeyOWXOUUWPZMGQCJ-UHFFFAOYSA-N
XLogP1.40
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide
CID 120706456
3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride
CID 120709020
N-(2-amino-2-methylpropyl)-3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonamide
CID 120711592
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
3-(1,3-dioxoisoindol-2-yl)-N,N-dimethylpropane-1-sulfonamide
CID 19261658
2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione
CID 163975331
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride
CID 120711835
N-(2-amino-1-cyclopentylethyl)-3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonamide;hydrochloride
CID 120713685
1-(3,5-dichlorophenyl)-N-[(4-methylpiperidin-4-yl)methyl]methanesulfonamide;hydrochloride
CID 120720466
2-(1,3-dioxoisoindol-2-yl)-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide
CID 110287773
2-(1,3-dioxoisoindol-2-yl)ethanesulfonohydrazide
CID 83813899

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride (CID 120720602) is 3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride is CC1(CNS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)CCNCC1.Cl.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride?
The InChIKey is OWXOUUWPZMGQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S.ClH/c1-18(7-9-19-10-8-18)13-20-26(24,25)12-4-11-21-16(22)14-5-2-3-6-15(14)17(21)23;/h2-3,5-6,19-20H,4,7-13H2,1H3;1H.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride?
3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride has a molecular weight of 415.94 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 120720602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).