N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide

C12H19N3O5S — CID 62158129

IUPACN-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
SMILESCCN(CCOC)S(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O5S/c1-4-14(7-8-20-3)21(18,19)10-5-6-11(13-2)12(9-10)15(16)17/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeySDTZEJIGODAZTC-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.29
Rot. Bonds8

About N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide

N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide (PubChem CID 62158129) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
PubChem CID62158129
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC NameN-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
SMILESCCN(CCOC)S(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O5S/c1-4-14(7-8-20-3)21(18,19)10-5-6-11(13-2)12(9-10)15(16)17/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeySDTZEJIGODAZTC-UHFFFAOYSA-N
XLogP1.29
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 60779176
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129
N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62162655
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-(methylamino)-3-nitrobenzamide
CID 4802800
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 63228502
N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 115573675
4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 133362233
N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62151398
4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9283136
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide (CID 62158129) is N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide is CCN(CCOC)S(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide?
The InChIKey is SDTZEJIGODAZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-4-14(7-8-20-3)21(18,19)10-5-6-11(13-2)12(9-10)15(16)17/h5-6,9,13H,4,7-8H2,1-3H3.
What are the key properties of N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide?
N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 62158129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).