3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium

C12H19ClN3O4S+ — CID 8777808

IUPAC3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium
SMILESCc1c(Cl)cc(S(=O)(=O)NCCC[NH+](C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18ClN3O4S/c1-9-11(13)7-10(8-12(9)16(17)18)21(19,20)14-5-4-6-15(2)3/h7-8,14H,4-6H2,1-3H3/p+1
InChIKeyIXMAECGCBYXLGR-UHFFFAOYSA-O
MW336.82 g/mol
LogP0.37
Rot. Bonds7

About 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium

3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium (PubChem CID 8777808) has the molecular formula C12H19ClN3O4S+ and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium
PubChem CID8777808
Molecular FormulaC12H19ClN3O4S+
Molecular Weight336.82 g/mol
Exact Mass336.08
IUPAC Name3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium
SMILESCc1c(Cl)cc(S(=O)(=O)NCCC[NH+](C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18ClN3O4S/c1-9-11(13)7-10(8-12(9)16(17)18)21(19,20)14-5-4-6-15(2)3/h7-8,14H,4-6H2,1-3H3/p+1
InChIKeyIXMAECGCBYXLGR-UHFFFAOYSA-O
XLogP0.37
TPSA93.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium 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

3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8800325
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide
CID 8800472
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 113465024
N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 8777725
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 8799951
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166271
N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 114384018
N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 114189123
3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 39984889
N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706710
3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 64529928

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium?
The IUPAC name of 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium (CID 8777808) is 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium?
The canonical SMILES for 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium is Cc1c(Cl)cc(S(=O)(=O)NCCC[NH+](C)C)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium?
The InChIKey is IXMAECGCBYXLGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18ClN3O4S/c1-9-11(13)7-10(8-12(9)16(17)18)21(19,20)14-5-4-6-15(2)3/h7-8,14H,4-6H2,1-3H3/p+1.
What are the key properties of 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium?
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium has a molecular weight of 336.82 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium is sourced from PubChem (CID 8777808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).