[amino(phenyl)methylidene]-[4-[methyl-(4-methylphenyl)sulfonylamino]butanoyloxy]azanium

C19H24N3O4S+ — CID 2219808

IUPAC[amino(phenyl)methylidene]-[4-[methyl-(4-methylphenyl)sulfonylamino]butanoyloxy]azanium
SMILESCc1ccc(S(=O)(=O)N(C)CCCC(=O)O[NH+]=C(N)c2ccccc2)cc1
InChIInChI=1S/C19H23N3O4S/c1-15-10-12-17(13-11-15)27(24,25)22(2)14-6-9-18(23)26-21-19(20)16-7-4-3-5-8-16/h3-5,7-8,10-13H,6,9,14H2,1-2H3,(H2,20,21)/p+1
InChIKeyDIGMSJVUFSRKRO-UHFFFAOYSA-O
MW390.49 g/mol
LogP0.34
Rot. Bonds8

About [amino(phenyl)methylidene]-[4-[methyl-(4-methylphenyl)sulfonylamino]butanoyloxy]azanium

[amino(phenyl)methylidene]-[4-[methyl-(4-methylphenyl)sulfonylamino]butanoyloxy]azanium (PubChem CID 2219808) has the molecular formula C19H24N3O4S+ and a molecular weight of 390.49 g/mol. Its IUPAC name is [amino(phenyl)methylidene]-[4-[methyl-(4-methylphenyl)sulfonylamino]butanoyloxy]azanium.

Molecular Properties

Compound Name[amino(phenyl)methylidene]-[4-[methyl-(4-methylphenyl)sulfonylamino]butanoyloxy]azanium
PubChem CID2219808
Molecular FormulaC19H24N3O4S+
Molecular Weight390.49 g/mol
Exact Mass390.15
IUPAC Name[amino(phenyl)methylidene]-[4-[methyl-(4-methylphenyl)sulfonylamino]butanoyloxy]azanium
SMILESCc1ccc(S(=O)(=O)N(C)CCCC(=O)O[NH+]=C(N)c2ccccc2)cc1
InChIInChI=1S/C19H23N3O4S/c1-15-10-12-17(13-11-15)27(24,25)22(2)14-6-9-18(23)26-21-19(20)16-7-4-3-5-8-16/h3-5,7-8,10-13H,6,9,14H2,1-2H3,(H2,20,21)/p+1
InChIKeyDIGMSJVUFSRKRO-UHFFFAOYSA-O
XLogP0.34
TPSA103.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of [amino(phenyl)methylidene]-[4-[methyl-(4-methylphenyl)sulfonylamino]butanoyloxy]azanium?
The IUPAC name of [amino(phenyl)methylidene]-[4-[methyl-(4-methylphenyl)sulfonylamino]butanoyloxy]azanium (CID 2219808) is [amino(phenyl)methylidene]-[4-[methyl-(4-methylphenyl)sulfonylamino]butanoyloxy]azanium.
What is the SMILES notation for [amino(phenyl)methylidene]-[4-[methyl-(4-methylphenyl)sulfonylamino]butanoyloxy]azanium?
The canonical SMILES for [amino(phenyl)methylidene]-[4-[methyl-(4-methylphenyl)sulfonylamino]butanoyloxy]azanium is Cc1ccc(S(=O)(=O)N(C)CCCC(=O)O[NH+]=C(N)c2ccccc2)cc1.
What is the InChIKey of [amino(phenyl)methylidene]-[4-[methyl-(4-methylphenyl)sulfonylamino]butanoyloxy]azanium?
The InChIKey is DIGMSJVUFSRKRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O4S/c1-15-10-12-17(13-11-15)27(24,25)22(2)14-6-9-18(23)26-21-19(20)16-7-4-3-5-8-16/h3-5,7-8,10-13H,6,9,14H2,1-2H3,(H2,20,21)/p+1.
What are the key properties of [amino(phenyl)methylidene]-[4-[methyl-(4-methylphenyl)sulfonylamino]butanoyloxy]azanium?
[amino(phenyl)methylidene]-[4-[methyl-(4-methylphenyl)sulfonylamino]butanoyloxy]azanium has a molecular weight of 390.49 g/mol, XLogP of 0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(phenyl)methylidene]-[4-[methyl-(4-methylphenyl)sulfonylamino]butanoyloxy]azanium is sourced from PubChem (CID 2219808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).