imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium

C13H14N3O4S+ — CID 44826218

IUPACimino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium
SMILESCc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)C=[N+]=N)cc1
InChIInChI=1S/C13H14N3O4S/c1-9-2-4-10(5-3-9)21(19,20)16-11(6-7-13(16)18)12(17)8-15-14/h2-5,8,11,14H,6-7H2,1H3/q+1
InChIKeyLAOZGFOFZITPRF-UHFFFAOYSA-N
MW308.34 g/mol
LogP0.55
Rot. Bonds4

About imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium

imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium (PubChem CID 44826218) has the molecular formula C13H14N3O4S+ and a molecular weight of 308.34 g/mol. Its IUPAC name is imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium.

Molecular Properties

Compound Nameimino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium
PubChem CID44826218
Molecular FormulaC13H14N3O4S+
Molecular Weight308.34 g/mol
Exact Mass308.07
IUPAC Nameimino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium
SMILESCc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)C=[N+]=N)cc1
InChIInChI=1S/C13H14N3O4S/c1-9-2-4-10(5-3-9)21(19,20)16-11(6-7-13(16)18)12(17)8-15-14/h2-5,8,11,14H,6-7H2,1H3/q+1
InChIKeyLAOZGFOFZITPRF-UHFFFAOYSA-N
XLogP0.55
TPSA109.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-methyl-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 93059318
(2R)-N-cyclopropyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 27260603
(5R)-1-(4-methylphenyl)sulfonyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 1093273
(5S)-1-(4-methylphenyl)sulfonyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 1093274
4-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]pent-4-enal
CID 11336214
3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
CID 11349564
(2R)-N-(2,5-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 92850386
(2S)-N-(3-fluoro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 93072342
(2R)-N-(3,4-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1294852
(5R)-1-(4-methylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 93059296
(2R)-N-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 92712425
5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 53029570

Frequently Asked Questions

What is the IUPAC name of imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium?
The IUPAC name of imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium (CID 44826218) is imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium.
What is the SMILES notation for imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium?
The canonical SMILES for imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium is Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)C=[N+]=N)cc1.
What is the InChIKey of imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium?
The InChIKey is LAOZGFOFZITPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N3O4S/c1-9-2-4-10(5-3-9)21(19,20)16-11(6-7-13(16)18)12(17)8-15-14/h2-5,8,11,14H,6-7H2,1H3/q+1.
What are the key properties of imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium?
imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium has a molecular weight of 308.34 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium is sourced from PubChem (CID 44826218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).