N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride

C9H14ClN3O4S — CID 119960164

IUPACN-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCN.Cl
InChIInChI=1S/C9H13N3O4S.ClH/c1-7-8(12(13)14)3-2-4-9(7)17(15,16)11-6-5-10;/h2-4,11H,5-6,10H2,1H3;1H
InChIKeyBEIBSCQBSBZYHB-UHFFFAOYSA-N
MW295.75 g/mol
LogP0.56
Rot. Bonds5

About N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride

N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119960164) has the molecular formula C9H14ClN3O4S and a molecular weight of 295.75 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
PubChem CID119960164
Molecular FormulaC9H14ClN3O4S
Molecular Weight295.75 g/mol
Exact Mass295.04
IUPAC NameN-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCN.Cl
InChIInChI=1S/C9H13N3O4S.ClH/c1-7-8(12(13)14)3-2-4-9(7)17(15,16)11-6-5-10;/h2-4,11H,5-6,10H2,1H3;1H
InChIKeyBEIBSCQBSBZYHB-UHFFFAOYSA-N
XLogP0.56
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 50.56
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'}

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Related Compounds

N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628675
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 62664979
2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 35609002
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
CID 115363056
2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616445
N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide
CID 103858939
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide
CID 86780511
N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide
CID 120664804
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride (CID 119960164) is N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCN.Cl.
What is the InChIKey of N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is BEIBSCQBSBZYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S.ClH/c1-7-8(12(13)14)3-2-4-9(7)17(15,16)11-6-5-10;/h2-4,11H,5-6,10H2,1H3;1H.
What are the key properties of N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride?
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 295.75 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119960164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).