[amino(benzenesulfonamido)methylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium

C17H22N3O4S+ — CID 7197475

IUPAC[amino(benzenesulfonamido)methylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
SMILESCOc1ccc(CC/[NH+]=C(\N)NS(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C17H21N3O4S/c1-23-15-9-8-13(12-16(15)24-2)10-11-19-17(18)20-25(21,22)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H3,18,19,20)/p+1
InChIKeyHMBAAVCTCUCSOA-UHFFFAOYSA-O
MW364.45 g/mol
LogP-0.38
Rot. Bonds7

About [amino(benzenesulfonamido)methylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium

[amino(benzenesulfonamido)methylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium (PubChem CID 7197475) has the molecular formula C17H22N3O4S+ and a molecular weight of 364.45 g/mol. Its IUPAC name is [amino(benzenesulfonamido)methylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name[amino(benzenesulfonamido)methylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
PubChem CID7197475
Molecular FormulaC17H22N3O4S+
Molecular Weight364.45 g/mol
Exact Mass364.13
IUPAC Name[amino(benzenesulfonamido)methylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
SMILESCOc1ccc(CC/[NH+]=C(\N)NS(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C17H21N3O4S/c1-23-15-9-8-13(12-16(15)24-2)10-11-19-17(18)20-25(21,22)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H3,18,19,20)/p+1
InChIKeyHMBAAVCTCUCSOA-UHFFFAOYSA-O
XLogP-0.38
TPSA104.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]-[2-(2-methoxyphenyl)ethyl]azanium
CID 7197549
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylguanidine
CID 7197497
4-(benzenesulfonamido)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
CID 38009998
5-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxybenzenesulfonamide
CID 25179868
2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid
CID 100592306
4-(benzenesulfonamido)-3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 28578090
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 46556031
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate
CID 54530305
methyl 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoate
CID 31701712
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylbenzenesulfonamide
CID 19680884
2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid
CID 14579454
N-[benzyl(methyl)sulfamoyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 55823461

Frequently Asked Questions

What is the IUPAC name of [amino(benzenesulfonamido)methylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The IUPAC name of [amino(benzenesulfonamido)methylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium (CID 7197475) is [amino(benzenesulfonamido)methylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium.
What is the SMILES notation for [amino(benzenesulfonamido)methylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The canonical SMILES for [amino(benzenesulfonamido)methylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium is COc1ccc(CC/[NH+]=C(\N)NS(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of [amino(benzenesulfonamido)methylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The InChIKey is HMBAAVCTCUCSOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O4S/c1-23-15-9-8-13(12-16(15)24-2)10-11-19-17(18)20-25(21,22)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H3,18,19,20)/p+1.
What are the key properties of [amino(benzenesulfonamido)methylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
[amino(benzenesulfonamido)methylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium has a molecular weight of 364.45 g/mol, XLogP of -0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(benzenesulfonamido)methylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium is sourced from PubChem (CID 7197475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).