3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide

C11H17N3O5S — CID 63669790

IUPAC3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide
SMILESCCOc1cc(NCCCS(N)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O5S/c1-2-19-11-8-9(4-5-10(11)14(15)16)13-6-3-7-20(12,17)18/h4-5,8,13H,2-3,6-7H2,1H3,(H2,12,17,18)
InChIKeyBWEINJXYXUJBDK-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.08
Rot. Bonds8

About 3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide

3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide (PubChem CID 63669790) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide
PubChem CID63669790
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide
SMILESCCOc1cc(NCCCS(N)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O5S/c1-2-19-11-8-9(4-5-10(11)14(15)16)13-6-3-7-20(12,17)18/h4-5,8,13H,2-3,6-7H2,1H3,(H2,12,17,18)
InChIKeyBWEINJXYXUJBDK-UHFFFAOYSA-N
XLogP1.08
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.08
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-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline
CID 63670774
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol
CID 103858544
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline
CID 103718704
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
CID 103894496
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787
3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
CID 115698526

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide?
The IUPAC name of 3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide (CID 63669790) is 3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide.
What is the SMILES notation for 3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide?
The canonical SMILES for 3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide is CCOc1cc(NCCCS(N)(=O)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide?
The InChIKey is BWEINJXYXUJBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-2-19-11-8-9(4-5-10(11)14(15)16)13-6-3-7-20(12,17)18/h4-5,8,13H,2-3,6-7H2,1H3,(H2,12,17,18).
What are the key properties of 3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide?
3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide has a molecular weight of 303.34 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide is sourced from PubChem (CID 63669790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).