5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride

C13H16ClNO3S — CID 135198294

IUPAC5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride
SMILESO=C1c2ccccc2CN1CCCCCS(=O)(=O)Cl
InChIInChI=1S/C13H16ClNO3S/c14-19(17,18)9-5-1-4-8-15-10-11-6-2-3-7-12(11)13(15)16/h2-3,6-7H,1,4-5,8-10H2
InChIKeyRZYZPWDPISSWFC-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.38
Rot. Bonds6

About 5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride

5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride (PubChem CID 135198294) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride.

Molecular Properties

Compound Name5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride
PubChem CID135198294
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride
SMILESO=C1c2ccccc2CN1CCCCCS(=O)(=O)Cl
InChIInChI=1S/C13H16ClNO3S/c14-19(17,18)9-5-1-4-8-15-10-11-6-2-3-7-12(11)13(15)16/h2-3,6-7H,1,4-5,8-10H2
InChIKeyRZYZPWDPISSWFC-UHFFFAOYSA-N
XLogP2.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-nonyl-3H-isoindol-1-one
CID 132543397
5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 18870951
2-(5-methylhexyl)-3H-isoindol-1-one
CID 142016970
5-(1,3-dioxoisoindol-2-yl)pentane-1-sulfonyl chloride;thiohydroxylamine
CID 145227537
2-(2-aminoethyl)-3H-isoindol-1-one;hydrobromide
CID 75485475
(2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid
CID 57072169
2-[2-[2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-6-yl]ethyl]-3H-isoindol-1-one
CID 166071547
2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride
CID 42626219
2-(aminomethyl)-3H-isoindol-1-one
CID 143012246
2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one
CID 62025088
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 59879552
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189

Frequently Asked Questions

What is the IUPAC name of 5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride?
The IUPAC name of 5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride (CID 135198294) is 5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride.
What is the SMILES notation for 5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride?
The canonical SMILES for 5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride is O=C1c2ccccc2CN1CCCCCS(=O)(=O)Cl.
What is the InChIKey of 5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride?
The InChIKey is RZYZPWDPISSWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c14-19(17,18)9-5-1-4-8-15-10-11-6-2-3-7-12(11)13(15)16/h2-3,6-7H,1,4-5,8-10H2.
What are the key properties of 5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride?
5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride has a molecular weight of 301.79 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride is sourced from PubChem (CID 135198294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).