2-[acetyl(4-aminobutyl)amino]-5-nitrobenzenesulfonic acid

C12H17N3O6S — CID 15404396

IUPAC2-[acetyl(4-aminobutyl)amino]-5-nitrobenzenesulfonic acid
SMILESCC(=O)N(CCCCN)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O
InChIInChI=1S/C12H17N3O6S/c1-9(16)14(7-3-2-6-13)11-5-4-10(15(17)18)8-12(11)22(19,20)21/h4-5,8H,2-3,6-7,13H2,1H3,(H,19,20,21)
InChIKeyOYQPNCXBVSHFJF-UHFFFAOYSA-N
MW331.35 g/mol
LogP0.93
Rot. Bonds7

About 2-[acetyl(4-aminobutyl)amino]-5-nitrobenzenesulfonic acid

2-[acetyl(4-aminobutyl)amino]-5-nitrobenzenesulfonic acid (PubChem CID 15404396) has the molecular formula C12H17N3O6S and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-[acetyl(4-aminobutyl)amino]-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-[acetyl(4-aminobutyl)amino]-5-nitrobenzenesulfonic acid
PubChem CID15404396
Molecular FormulaC12H17N3O6S
Molecular Weight331.35 g/mol
Exact Mass331.08
IUPAC Name2-[acetyl(4-aminobutyl)amino]-5-nitrobenzenesulfonic acid
SMILESCC(=O)N(CCCCN)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O
InChIInChI=1S/C12H17N3O6S/c1-9(16)14(7-3-2-6-13)11-5-4-10(15(17)18)8-12(11)22(19,20)21/h4-5,8H,2-3,6-7,13H2,1H3,(H,19,20,21)
InChIKeyOYQPNCXBVSHFJF-UHFFFAOYSA-N
XLogP0.93
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.93
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(4-aminobutyl)amino]-5-nitrobenzenesulfonic acid?
The IUPAC name of 2-[acetyl(4-aminobutyl)amino]-5-nitrobenzenesulfonic acid (CID 15404396) is 2-[acetyl(4-aminobutyl)amino]-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-[acetyl(4-aminobutyl)amino]-5-nitrobenzenesulfonic acid?
The canonical SMILES for 2-[acetyl(4-aminobutyl)amino]-5-nitrobenzenesulfonic acid is CC(=O)N(CCCCN)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O.
What is the InChIKey of 2-[acetyl(4-aminobutyl)amino]-5-nitrobenzenesulfonic acid?
The InChIKey is OYQPNCXBVSHFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O6S/c1-9(16)14(7-3-2-6-13)11-5-4-10(15(17)18)8-12(11)22(19,20)21/h4-5,8H,2-3,6-7,13H2,1H3,(H,19,20,21).
What are the key properties of 2-[acetyl(4-aminobutyl)amino]-5-nitrobenzenesulfonic acid?
2-[acetyl(4-aminobutyl)amino]-5-nitrobenzenesulfonic acid has a molecular weight of 331.35 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(4-aminobutyl)amino]-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 15404396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).