N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride

C13H22ClN3O5S — CID 120717643

IUPACN-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
SMILESCOCCNCCNS(=O)(=O)c1cc(C)c(C)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H21N3O5S.ClH/c1-10-8-12(16(17)18)13(9-11(10)2)22(19,20)15-5-4-14-6-7-21-3;/h8-9,14-15H,4-7H2,1-3H3;1H
InChIKeyCHAFLTXDUBLSEA-UHFFFAOYSA-N
MW367.86 g/mol
LogP1.15
Rot. Bonds9

About N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride

N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120717643) has the molecular formula C13H22ClN3O5S and a molecular weight of 367.86 g/mol. Its IUPAC name is N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
PubChem CID120717643
Molecular FormulaC13H22ClN3O5S
Molecular Weight367.86 g/mol
Exact Mass367.10
IUPAC NameN-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
SMILESCOCCNCCNS(=O)(=O)c1cc(C)c(C)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H21N3O5S.ClH/c1-10-8-12(16(17)18)13(9-11(10)2)22(19,20)15-5-4-14-6-7-21-3;/h8-9,14-15H,4-7H2,1-3H3;1H
InChIKeyCHAFLTXDUBLSEA-UHFFFAOYSA-N
XLogP1.15
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide
CID 120717656
N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 120717476
4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 120717823
N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 120717874
4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 83036735
4,5-dimethoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride
CID 120717418
2,4-difluoro-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzenesulfonamide;hydrochloride
CID 120717697
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 62498938
3-fluoro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 120717735
N-(2-methoxyethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 7574341
5-chloro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide
CID 120717636

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride (CID 120717643) is N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride is COCCNCCNS(=O)(=O)c1cc(C)c(C)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is CHAFLTXDUBLSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5S.ClH/c1-10-8-12(16(17)18)13(9-11(10)2)22(19,20)15-5-4-14-6-7-21-3;/h8-9,14-15H,4-7H2,1-3H3;1H.
What are the key properties of N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride?
N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 367.86 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120717643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).