3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide

C18H26N4O4S — CID 120706456

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide
SMILESO=C1c2ccccc2C(=O)N1CCCS(=O)(=O)NCCCN1CCNCC1
InChIInChI=1S/C18H26N4O4S/c23-17-15-5-1-2-6-16(15)18(24)22(17)11-4-14-27(25,26)20-7-3-10-21-12-8-19-9-13-21/h1-2,5-6,19-20H,3-4,7-14H2
InChIKeyWQCXPGQROUHJPG-UHFFFAOYSA-N
MW394.50 g/mol
LogP-0.11
Rot. Bonds9

About 3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide

3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide (PubChem CID 120706456) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide
PubChem CID120706456
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide
SMILESO=C1c2ccccc2C(=O)N1CCCS(=O)(=O)NCCCN1CCNCC1
InChIInChI=1S/C18H26N4O4S/c23-17-15-5-1-2-6-16(15)18(24)22(17)11-4-14-27(25,26)20-7-3-10-21-12-8-19-9-13-21/h1-2,5-6,19-20H,3-4,7-14H2
InChIKeyWQCXPGQROUHJPG-UHFFFAOYSA-N
XLogP-0.11
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
CID 108889439
3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride
CID 120720602
2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione
CID 3435846
3-fluoro-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide;dihydrochloride
CID 119994508
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108874901
3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride
CID 120709020
4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide
CID 83068022
N-(2-amino-2-methylpropyl)-3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonamide
CID 120711592
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
N-[2-(2-methylphenyl)ethyl]-2-piperazin-1-ylethanesulfonamide
CID 79756190
1-phenyl-N-(2-piperazin-1-ylethyl)methanesulfonamide
CID 43599791
N-(2-piperazin-1-ylethyl)-2-thiophen-2-ylethanesulfonamide
CID 120874591

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide (CID 120706456) is 3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide is O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)NCCCN1CCNCC1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide?
The InChIKey is WQCXPGQROUHJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c23-17-15-5-1-2-6-16(15)18(24)22(17)11-4-14-27(25,26)20-7-3-10-21-12-8-19-9-13-21/h1-2,5-6,19-20H,3-4,7-14H2.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide?
3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide has a molecular weight of 394.50 g/mol, XLogP of -0.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide is sourced from PubChem (CID 120706456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).