[3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride

C17H22ClN3O5S — CID 44654735

IUPAC[3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride
SMILESC[NH+](C)CC(O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C17H21N3O5S.ClH/c1-18(2)12-16(21)13-19(14-7-6-8-15(11-14)20(22)23)26(24,25)17-9-4-3-5-10-17;/h3-11,16,21H,12-13H2,1-2H3;1H
InChIKeyZXHIFUJVQROICD-UHFFFAOYSA-N
MW415.90 g/mol
LogP-2.70
Rot. Bonds8

About [3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride

[3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride (PubChem CID 44654735) has the molecular formula C17H22ClN3O5S and a molecular weight of 415.90 g/mol. Its IUPAC name is [3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride.

Molecular Properties

Compound Name[3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride
PubChem CID44654735
Molecular FormulaC17H22ClN3O5S
Molecular Weight415.90 g/mol
Exact Mass415.10
IUPAC Name[3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride
SMILESC[NH+](C)CC(O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C17H21N3O5S.ClH/c1-18(2)12-16(21)13-19(14-7-6-8-15(11-14)20(22)23)26(24,25)17-9-4-3-5-10-17;/h3-11,16,21H,12-13H2,1-2H3;1H
InChIKeyZXHIFUJVQROICD-UHFFFAOYSA-N
XLogP-2.70
TPSA105.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 5-2.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride 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

N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 3133112
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 1330392
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide
CID 1421082
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100562533
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2261978
[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride
CID 44657756
[3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium
CID 4030451
N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2287761
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-pentan-2-yl]acetamide
CID 2205189
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide
CID 43891787
[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium
CID 3431498

Frequently Asked Questions

What is the IUPAC name of [3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride?
The IUPAC name of [3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride (CID 44654735) is [3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride.
What is the SMILES notation for [3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride?
The canonical SMILES for [3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride is C[NH+](C)CC(O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.[Cl-].
What is the InChIKey of [3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride?
The InChIKey is ZXHIFUJVQROICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S.ClH/c1-18(2)12-16(21)13-19(14-7-6-8-15(11-14)20(22)23)26(24,25)17-9-4-3-5-10-17;/h3-11,16,21H,12-13H2,1-2H3;1H.
What are the key properties of [3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride?
[3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride has a molecular weight of 415.90 g/mol, XLogP of -2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride is sourced from PubChem (CID 44654735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).