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

C12H19N3O5S — CID 102700446

IUPAC4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)NCC(C)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-4-13-11-6-5-10(7-12(11)15(16)17)21(18,19)14-8-9(2)20-3/h5-7,9,13-14H,4,8H2,1-3H3
InChIKeyIUZSNQKDYPFLJZ-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.34
Rot. Bonds8

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

4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide (PubChem CID 102700446) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide
PubChem CID102700446
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)NCC(C)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-4-13-11-6-5-10(7-12(11)15(16)17)21(18,19)14-8-9(2)20-3/h5-7,9,13-14H,4,8H2,1-3H3
InChIKeyIUZSNQKDYPFLJZ-UHFFFAOYSA-N
XLogP1.34
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62149032
N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62144793
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide
CID 62148284
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide
CID 62337410
N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide
CID 82845990
2-hydrazinyl-N-(2-methoxypropyl)-5-methylsulfonylbenzenesulfonamide
CID 102699204
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
4-hydrazinyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide
CID 63959621
5-chloro-N-(2-methoxypropyl)-4-nitrothiophene-2-sulfonamide
CID 102697574
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide (CID 102700446) is 4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide is CCNc1ccc(S(=O)(=O)NCC(C)OC)cc1[N+](=O)[O-].
What is the InChIKey of 4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide?
The InChIKey is IUZSNQKDYPFLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-4-13-11-6-5-10(7-12(11)15(16)17)21(18,19)14-8-9(2)20-3/h5-7,9,13-14H,4,8H2,1-3H3.
What are the key properties of 4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide?
4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 102700446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).