4-[3-[2-(4-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]benzenesulfinic acid

C19H22N2O3S — CID 58215408

IUPAC4-[3-[2-(4-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]benzenesulfinic acid
SMILESCc1ccc(CCNC2CCN(c3ccc(S(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C19H22N2O3S/c1-14-2-4-15(5-3-14)10-12-20-18-11-13-21(19(18)22)16-6-8-17(9-7-16)25(23)24/h2-9,18,20H,10-13H2,1H3,(H,23,24)
InChIKeyWVAUHAOVDHTVDL-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.51
Rot. Bonds6

About 4-[3-[2-(4-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]benzenesulfinic acid

4-[3-[2-(4-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]benzenesulfinic acid (PubChem CID 58215408) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 4-[3-[2-(4-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[3-[2-(4-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]benzenesulfinic acid
PubChem CID58215408
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name4-[3-[2-(4-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]benzenesulfinic acid
SMILESCc1ccc(CCNC2CCN(c3ccc(S(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C19H22N2O3S/c1-14-2-4-15(5-3-14)10-12-20-18-11-13-21(19(18)22)16-6-8-17(9-7-16)25(23)24/h2-9,18,20H,10-13H2,1H3,(H,23,24)
InChIKeyWVAUHAOVDHTVDL-UHFFFAOYSA-N
XLogP2.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]benzenesulfinic acid?
The IUPAC name of 4-[3-[2-(4-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]benzenesulfinic acid (CID 58215408) is 4-[3-[2-(4-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]benzenesulfinic acid.
What is the SMILES notation for 4-[3-[2-(4-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]benzenesulfinic acid?
The canonical SMILES for 4-[3-[2-(4-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]benzenesulfinic acid is Cc1ccc(CCNC2CCN(c3ccc(S(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-[2-(4-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]benzenesulfinic acid?
The InChIKey is WVAUHAOVDHTVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-14-2-4-15(5-3-14)10-12-20-18-11-13-21(19(18)22)16-6-8-17(9-7-16)25(23)24/h2-9,18,20H,10-13H2,1H3,(H,23,24).
What are the key properties of 4-[3-[2-(4-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]benzenesulfinic acid?
4-[3-[2-(4-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]benzenesulfinic acid has a molecular weight of 358.46 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]benzenesulfinic acid is sourced from PubChem (CID 58215408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).