2-[(2S,3S)-2-(4-fluorophenyl)-3-methylsulfonyl-4,5-dioxopyrrolidin-1-yl]ethylazanium

C13H16FN2O4S+ — CID 7279693

IUPAC2-[(2S,3S)-2-(4-fluorophenyl)-3-methylsulfonyl-4,5-dioxopyrrolidin-1-yl]ethylazanium
SMILESCS(=O)(=O)[C@@H]1C(=O)C(=O)N(CC[NH3+])[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O4S/c1-21(19,20)12-10(8-2-4-9(14)5-3-8)16(7-6-15)13(18)11(12)17/h2-5,10,12H,6-7,15H2,1H3/p+1/t10-,12-/m0/s1
InChIKeyKBXCSGCODQTHSW-JQWIXIFHSA-O
MW315.35 g/mol
LogP-1.07
Rot. Bonds4

About 2-[(2S,3S)-2-(4-fluorophenyl)-3-methylsulfonyl-4,5-dioxopyrrolidin-1-yl]ethylazanium

2-[(2S,3S)-2-(4-fluorophenyl)-3-methylsulfonyl-4,5-dioxopyrrolidin-1-yl]ethylazanium (PubChem CID 7279693) has the molecular formula C13H16FN2O4S+ and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[(2S,3S)-2-(4-fluorophenyl)-3-methylsulfonyl-4,5-dioxopyrrolidin-1-yl]ethylazanium.

Molecular Properties

Compound Name2-[(2S,3S)-2-(4-fluorophenyl)-3-methylsulfonyl-4,5-dioxopyrrolidin-1-yl]ethylazanium
PubChem CID7279693
Molecular FormulaC13H16FN2O4S+
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-[(2S,3S)-2-(4-fluorophenyl)-3-methylsulfonyl-4,5-dioxopyrrolidin-1-yl]ethylazanium
SMILESCS(=O)(=O)[C@@H]1C(=O)C(=O)N(CC[NH3+])[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O4S/c1-21(19,20)12-10(8-2-4-9(14)5-3-8)16(7-6-15)13(18)11(12)17/h2-5,10,12H,6-7,15H2,1H3/p+1/t10-,12-/m0/s1
InChIKeyKBXCSGCODQTHSW-JQWIXIFHSA-O
XLogP-1.07
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-2-(4-fluorophenyl)-3-methylsulfonyl-4,5-dioxopyrrolidin-1-yl]ethylazanium?
The IUPAC name of 2-[(2S,3S)-2-(4-fluorophenyl)-3-methylsulfonyl-4,5-dioxopyrrolidin-1-yl]ethylazanium (CID 7279693) is 2-[(2S,3S)-2-(4-fluorophenyl)-3-methylsulfonyl-4,5-dioxopyrrolidin-1-yl]ethylazanium.
What is the SMILES notation for 2-[(2S,3S)-2-(4-fluorophenyl)-3-methylsulfonyl-4,5-dioxopyrrolidin-1-yl]ethylazanium?
The canonical SMILES for 2-[(2S,3S)-2-(4-fluorophenyl)-3-methylsulfonyl-4,5-dioxopyrrolidin-1-yl]ethylazanium is CS(=O)(=O)[C@@H]1C(=O)C(=O)N(CC[NH3+])[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[(2S,3S)-2-(4-fluorophenyl)-3-methylsulfonyl-4,5-dioxopyrrolidin-1-yl]ethylazanium?
The InChIKey is KBXCSGCODQTHSW-JQWIXIFHSA-O. The full InChI is InChI=1S/C13H15FN2O4S/c1-21(19,20)12-10(8-2-4-9(14)5-3-8)16(7-6-15)13(18)11(12)17/h2-5,10,12H,6-7,15H2,1H3/p+1/t10-,12-/m0/s1.
What are the key properties of 2-[(2S,3S)-2-(4-fluorophenyl)-3-methylsulfonyl-4,5-dioxopyrrolidin-1-yl]ethylazanium?
2-[(2S,3S)-2-(4-fluorophenyl)-3-methylsulfonyl-4,5-dioxopyrrolidin-1-yl]ethylazanium has a molecular weight of 315.35 g/mol, XLogP of -1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2-(4-fluorophenyl)-3-methylsulfonyl-4,5-dioxopyrrolidin-1-yl]ethylazanium is sourced from PubChem (CID 7279693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).