4-(3-amino-1H-isoindol-2-ium-2-yl)-N,N-diethylbenzenesulfonamide

C18H22N3O2S+ — CID 2380373

IUPAC4-(3-amino-1H-isoindol-2-ium-2-yl)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc([N+]2=C(N)c3ccccc3C2)cc1
InChIInChI=1S/C18H21N3O2S/c1-3-20(4-2)24(22,23)16-11-9-15(10-12-16)21-13-14-7-5-6-8-17(14)18(21)19/h5-12,19H,3-4,13H2,1-2H3/p+1
InChIKeyBZZKPBZUSMUBCB-UHFFFAOYSA-O
MW344.46 g/mol
LogP2.28
Rot. Bonds5

About 4-(3-amino-1H-isoindol-2-ium-2-yl)-N,N-diethylbenzenesulfonamide

4-(3-amino-1H-isoindol-2-ium-2-yl)-N,N-diethylbenzenesulfonamide (PubChem CID 2380373) has the molecular formula C18H22N3O2S+ and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-(3-amino-1H-isoindol-2-ium-2-yl)-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-amino-1H-isoindol-2-ium-2-yl)-N,N-diethylbenzenesulfonamide
PubChem CID2380373
Molecular FormulaC18H22N3O2S+
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC Name4-(3-amino-1H-isoindol-2-ium-2-yl)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc([N+]2=C(N)c3ccccc3C2)cc1
InChIInChI=1S/C18H21N3O2S/c1-3-20(4-2)24(22,23)16-11-9-15(10-12-16)21-13-14-7-5-6-8-17(14)18(21)19/h5-12,19H,3-4,13H2,1-2H3/p+1
InChIKeyBZZKPBZUSMUBCB-UHFFFAOYSA-O
XLogP2.28
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-(diethylsulfamoyl)phenyl]azanium
CID 163754929
N,N-diethyl-4-(N-phenylanilino)benzenesulfonamide
CID 20654617
N,N-diethyl-4-sulfanylbenzenesulfonamide
CID 15027344
4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4877058
N,N-diethyl-4-(2-methyl-3-pyridinyl)benzenesulfonamide
CID 90168120
4-(dimethylamino)-N,N-diethylbenzenesulfonamide
CID 11043368
(2S)-1-[4-(diethylsulfamoyl)benzoyl]-2,3-dihydroindole-2-carboxamide
CID 41428851
N,N-diethyl-4-(4-oxo-2,3-dihydroquinoline-1-carbonyl)benzenesulfonamide
CID 110424746
N,N-diethyl-4-trimethylsilylbenzenesulfonamide
CID 11254658
[4-(diethylsulfamoyl)phenyl]methylazanium
CID 7129046
1-benzyl-3-[[4-(diethylsulfamoyl)phenyl]methyl]urea
CID 41249851
N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 730591

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1H-isoindol-2-ium-2-yl)-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-(3-amino-1H-isoindol-2-ium-2-yl)-N,N-diethylbenzenesulfonamide (CID 2380373) is 4-(3-amino-1H-isoindol-2-ium-2-yl)-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-(3-amino-1H-isoindol-2-ium-2-yl)-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-(3-amino-1H-isoindol-2-ium-2-yl)-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc([N+]2=C(N)c3ccccc3C2)cc1.
What is the InChIKey of 4-(3-amino-1H-isoindol-2-ium-2-yl)-N,N-diethylbenzenesulfonamide?
The InChIKey is BZZKPBZUSMUBCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O2S/c1-3-20(4-2)24(22,23)16-11-9-15(10-12-16)21-13-14-7-5-6-8-17(14)18(21)19/h5-12,19H,3-4,13H2,1-2H3/p+1.
What are the key properties of 4-(3-amino-1H-isoindol-2-ium-2-yl)-N,N-diethylbenzenesulfonamide?
4-(3-amino-1H-isoindol-2-ium-2-yl)-N,N-diethylbenzenesulfonamide has a molecular weight of 344.46 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1H-isoindol-2-ium-2-yl)-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2380373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).