3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide

C14H20N4O5S — CID 90410498

IUPAC3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide
SMILESCC(=O)C(Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CCNCC1
InChIInChI=1S/C14H20N4O5S/c1-9(19)14(10-4-6-16-7-5-10)17-12-3-2-11(24(15,22)23)8-13(12)18(20)21/h2-3,8,10,14,16-17H,4-7H2,1H3,(H2,15,22,23)
InChIKeyOFJUHPFKBANYIZ-UHFFFAOYSA-N
MW356.40 g/mol
LogP0.61
Rot. Bonds6

About 3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide

3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide (PubChem CID 90410498) has the molecular formula C14H20N4O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide
PubChem CID90410498
Molecular FormulaC14H20N4O5S
Molecular Weight356.40 g/mol
Exact Mass356.12
IUPAC Name3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide
SMILESCC(=O)C(Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CCNCC1
InChIInChI=1S/C14H20N4O5S/c1-9(19)14(10-4-6-16-7-5-10)17-12-3-2-11(24(15,22)23)8-13(12)18(20)21/h2-3,8,10,14,16-17H,4-7H2,1H3,(H2,15,22,23)
InChIKeyOFJUHPFKBANYIZ-UHFFFAOYSA-N
XLogP0.61
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide?
The IUPAC name of 3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide (CID 90410498) is 3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide is CC(=O)C(Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CCNCC1.
What is the InChIKey of 3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide?
The InChIKey is OFJUHPFKBANYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5S/c1-9(19)14(10-4-6-16-7-5-10)17-12-3-2-11(24(15,22)23)8-13(12)18(20)21/h2-3,8,10,14,16-17H,4-7H2,1H3,(H2,15,22,23).
What are the key properties of 3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide?
3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide has a molecular weight of 356.40 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide is sourced from PubChem (CID 90410498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).