[amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium

C17H19N4O6S+ — CID 6360103

IUPAC[amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)O[NH+]=C(N)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N4O6S/c1-12-6-8-15(9-7-12)28(25,26)20(2)11-16(22)27-19-17(18)13-4-3-5-14(10-13)21(23)24/h3-10H,11H2,1-2H3,(H2,18,19)/p+1
InChIKeyLQMJDRDGHPWVOK-UHFFFAOYSA-O
MW407.43 g/mol
LogP-0.53
Rot. Bonds7

About [amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium

[amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium (PubChem CID 6360103) has the molecular formula C17H19N4O6S+ and a molecular weight of 407.43 g/mol. Its IUPAC name is [amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium.

Molecular Properties

Compound Name[amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium
PubChem CID6360103
Molecular FormulaC17H19N4O6S+
Molecular Weight407.43 g/mol
Exact Mass407.10
IUPAC Name[amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)O[NH+]=C(N)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N4O6S/c1-12-6-8-15(9-7-12)28(25,26)20(2)11-16(22)27-19-17(18)13-4-3-5-14(10-13)21(23)24/h3-10H,11H2,1-2H3,(H2,18,19)/p+1
InChIKeyLQMJDRDGHPWVOK-UHFFFAOYSA-O
XLogP-0.53
TPSA146.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2-amino-2-oxoethyl)-(4-methylphenyl)sulfonylamino]methyl]-3-nitrobenzamide
CID 23238246
[amino(phenyl)methylidene]-[4-[methyl-(4-methylphenyl)sulfonylamino]butanoyloxy]azanium
CID 2219808
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483
N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 8891186
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 26217725
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 26217769
N-(2-chloro-4-methylphenyl)-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 112788630
N-methoxy-N-methyl-3-[[(3-nitrobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 35125317
[amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium
CID 6348260
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
N-benzyl-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 26217755
N-(benzenesulfonyl)-3-nitrobenzohydrazide
CID 53437533

Frequently Asked Questions

What is the IUPAC name of [amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium?
The IUPAC name of [amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium (CID 6360103) is [amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium.
What is the SMILES notation for [amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium?
The canonical SMILES for [amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium is Cc1ccc(S(=O)(=O)N(C)CC(=O)O[NH+]=C(N)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium?
The InChIKey is LQMJDRDGHPWVOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N4O6S/c1-12-6-8-15(9-7-12)28(25,26)20(2)11-16(22)27-19-17(18)13-4-3-5-14(10-13)21(23)24/h3-10H,11H2,1-2H3,(H2,18,19)/p+1.
What are the key properties of [amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium?
[amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium has a molecular weight of 407.43 g/mol, XLogP of -0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(3-nitrophenyl)methylidene]-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyazanium is sourced from PubChem (CID 6360103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).