4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide

C12H19N3O5S — CID 62145300

IUPAC4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)NCCCOC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O5S/c1-3-13-10-5-6-12(11(9-10)15(16)17)21(18,19)14-7-4-8-20-2/h5-6,9,13-14H,3-4,7-8H2,1-2H3
InChIKeyIJXWNILBXJFYBF-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.34
Rot. Bonds9

About 4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide

4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide (PubChem CID 62145300) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
PubChem CID62145300
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)NCCCOC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O5S/c1-3-13-10-5-6-12(11(9-10)15(16)17)21(18,19)14-7-4-8-20-2/h5-6,9,13-14H,3-4,7-8H2,1-2H3
InChIKeyIJXWNILBXJFYBF-UHFFFAOYSA-N
XLogP1.34
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.34
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

N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide
CID 62148528
4-(methylamino)-2-nitro-N-propylbenzenesulfonamide
CID 62148432
4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide
CID 62145077
N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62150565
4-hydrazinyl-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 63004068
N-ethyl-4-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
CID 62143928
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzenesulfonamide
CID 62150204
N-(4-methoxybutyl)-2-(methylamino)-4-nitrobenzenesulfonamide
CID 62158579
2-[(4-hydrazinyl-2-nitrophenyl)sulfonylamino]ethyl carbamate
CID 83205612
3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 112675302
4-hydroxy-N-(4-methoxybutyl)-3-nitrobenzenesulfonamide
CID 61073218
4-(ethylamino)-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 62162452

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide (CID 62145300) is 4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide is CCNc1ccc(S(=O)(=O)NCCCOC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide?
The InChIKey is IJXWNILBXJFYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-3-13-10-5-6-12(11(9-10)15(16)17)21(18,19)14-7-4-8-20-2/h5-6,9,13-14H,3-4,7-8H2,1-2H3.
What are the key properties of 4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide?
4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62145300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).