[amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium

C19H19ClN3O5S+ — CID 2209564

IUPAC[amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)O[NH+]=C(N)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClN3O5S/c1-12-2-8-15(9-3-12)29(26,27)23-16(10-11-17(23)24)19(25)28-22-18(21)13-4-6-14(20)7-5-13/h2-9,16H,10-11H2,1H3,(H2,21,22)/p+1/t16-/m0/s1
InChIKeyXAAKBJZBJRHORA-INIZCTEOSA-O
MW436.90 g/mol
LogP0.27
Rot. Bonds5

About [amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium

[amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium (PubChem CID 2209564) has the molecular formula C19H19ClN3O5S+ and a molecular weight of 436.90 g/mol. Its IUPAC name is [amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium.

Molecular Properties

Compound Name[amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium
PubChem CID2209564
Molecular FormulaC19H19ClN3O5S+
Molecular Weight436.90 g/mol
Exact Mass436.07
IUPAC Name[amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)O[NH+]=C(N)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClN3O5S/c1-12-2-8-15(9-3-12)29(26,27)23-16(10-11-17(23)24)19(25)28-22-18(21)13-4-6-14(20)7-5-13/h2-9,16H,10-11H2,1H3,(H2,21,22)/p+1/t16-/m0/s1
InChIKeyXAAKBJZBJRHORA-INIZCTEOSA-O
XLogP0.27
TPSA120.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)sulfonyl-5-oxopyrrolidine-2-carbohydrazide
CID 4767736
5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141035
(2R)-N-cyclopropyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 27260603
(2R)-N-methyl-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 93059318
(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
imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium
CID 44826218
(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 92751822
(2R)-N-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 92712425
5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 135051669
(2R)-N-(2,5-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 92850386
3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
CID 11349564

Frequently Asked Questions

What is the IUPAC name of [amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium?
The IUPAC name of [amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium (CID 2209564) is [amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium.
What is the SMILES notation for [amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium?
The canonical SMILES for [amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium is Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)O[NH+]=C(N)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium?
The InChIKey is XAAKBJZBJRHORA-INIZCTEOSA-O. The full InChI is InChI=1S/C19H18ClN3O5S/c1-12-2-8-15(9-3-12)29(26,27)23-16(10-11-17(23)24)19(25)28-22-18(21)13-4-6-14(20)7-5-13/h2-9,16H,10-11H2,1H3,(H2,21,22)/p+1/t16-/m0/s1.
What are the key properties of [amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium?
[amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium has a molecular weight of 436.90 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-chlorophenyl)methylidene]-[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]oxyazanium is sourced from PubChem (CID 2209564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).