N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride

C9H13ClN4O6S — CID 14723805

IUPACN-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride
SMILESCNCCNS(=O)(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C9H12N4O6S.ClH/c1-10-2-3-11-20(18,19)9-5-7(12(14)15)4-8(6-9)13(16)17;/h4-6,10-11H,2-3H2,1H3;1H
InChIKeyDGRZYBJTEIZTMW-UHFFFAOYSA-N
MW340.75 g/mol
LogP0.42
Rot. Bonds7

About N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride

N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride (PubChem CID 14723805) has the molecular formula C9H13ClN4O6S and a molecular weight of 340.75 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride
PubChem CID14723805
Molecular FormulaC9H13ClN4O6S
Molecular Weight340.75 g/mol
Exact Mass340.02
IUPAC NameN-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride
SMILESCNCCNS(=O)(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C9H12N4O6S.ClH/c1-10-2-3-11-20(18,19)9-5-7(12(14)15)4-8(6-9)13(16)17;/h4-6,10-11H,2-3H2,1H3;1H
InChIKeyDGRZYBJTEIZTMW-UHFFFAOYSA-N
XLogP0.42
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride 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

3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide
CID 62659310
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 119965087
4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride
CID 119752364
4-chloro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119972887
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073
N-[3-(methylamino)propyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride
CID 119430375
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733
4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119973335
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119973263
3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 67344607

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride (CID 14723805) is N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride is CNCCNS(=O)(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride?
The InChIKey is DGRZYBJTEIZTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O6S.ClH/c1-10-2-3-11-20(18,19)9-5-7(12(14)15)4-8(6-9)13(16)17;/h4-6,10-11H,2-3H2,1H3;1H.
What are the key properties of N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride?
N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride has a molecular weight of 340.75 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 14723805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).