3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride

C16H22ClN3O4S — CID 120709020

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)NCC1CCCN1
InChIInChI=1S/C16H21N3O4S.ClH/c20-15-13-6-1-2-7-14(13)16(21)19(15)9-4-10-24(22,23)18-11-12-5-3-8-17-12;/h1-2,6-7,12,17-18H,3-5,8-11H2;1H
InChIKeyIBNGTUOWTPARLR-UHFFFAOYSA-N
MW387.89 g/mol
LogP0.77
Rot. Bonds7

About 3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride

3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride (PubChem CID 120709020) has the molecular formula C16H22ClN3O4S and a molecular weight of 387.89 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride
PubChem CID120709020
Molecular FormulaC16H22ClN3O4S
Molecular Weight387.89 g/mol
Exact Mass387.10
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)NCC1CCCN1
InChIInChI=1S/C16H21N3O4S.ClH/c20-15-13-6-1-2-7-14(13)16(21)19(15)9-4-10-24(22,23)18-11-12-5-3-8-17-12;/h1-2,6-7,12,17-18H,3-5,8-11H2;1H
InChIKeyIBNGTUOWTPARLR-UHFFFAOYSA-N
XLogP0.77
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 50.77
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

2-phenyl-N-(pyrrolidin-2-ylmethyl)ethanesulfonamide;hydrochloride
CID 119974202
3-(1,3-dioxoisoindol-2-yl)-N-[(4-methylpiperidin-4-yl)methyl]propane-1-sulfonamide;hydrochloride
CID 120720602
2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione
CID 62478350
2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride
CID 120711835
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
3-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974220
2-phenyl-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide
CID 80686709
1-cyclohexyl-N-(pyrrolidin-2-ylmethyl)methanesulfonamide;hydrochloride
CID 119974331
1-cyclopentyl-N-[[(2R)-pyrrolidin-2-yl]methyl]methanesulfonamide
CID 121497367
2-[3-[3-(methylamino)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione
CID 120715473
2-methylsulfonyl-N-(piperidin-2-ylmethyl)ethanesulfonamide
CID 63245222
N-(pyrrolidin-2-ylmethyl)pyridine-2-sulfonamide;hydrochloride
CID 66570297

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride (CID 120709020) is 3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride is Cl.O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)NCC1CCCN1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride?
The InChIKey is IBNGTUOWTPARLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S.ClH/c20-15-13-6-1-2-7-14(13)16(21)19(15)9-4-10-24(22,23)18-11-12-5-3-8-17-12;/h1-2,6-7,12,17-18H,3-5,8-11H2;1H.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride?
3-(1,3-dioxoisoindol-2-yl)-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride has a molecular weight of 387.89 g/mol, XLogP of 0.77, 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-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 120709020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).