N-(2-hydroxy-3-piperidin-1-ylpropyl)-4-nitro-N-phenylbenzenesulfonamide

C20H25N3O5S — CID 2880679

IUPACN-(2-hydroxy-3-piperidin-1-ylpropyl)-4-nitro-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(CC(O)CN2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C20H25N3O5S/c24-19(15-21-13-5-2-6-14-21)16-22(17-7-3-1-4-8-17)29(27,28)20-11-9-18(10-12-20)23(25)26/h1,3-4,7-12,19,24H,2,5-6,13-16H2
InChIKeySKHSYQGEZBRUSI-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.64
Rot. Bonds8

About N-(2-hydroxy-3-piperidin-1-ylpropyl)-4-nitro-N-phenylbenzenesulfonamide

N-(2-hydroxy-3-piperidin-1-ylpropyl)-4-nitro-N-phenylbenzenesulfonamide (PubChem CID 2880679) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-(2-hydroxy-3-piperidin-1-ylpropyl)-4-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-3-piperidin-1-ylpropyl)-4-nitro-N-phenylbenzenesulfonamide
PubChem CID2880679
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-(2-hydroxy-3-piperidin-1-ylpropyl)-4-nitro-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(CC(O)CN2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C20H25N3O5S/c24-19(15-21-13-5-2-6-14-21)16-22(17-7-3-1-4-8-17)29(27,28)20-11-9-18(10-12-20)23(25)26/h1,3-4,7-12,19,24H,2,5-6,13-16H2
InChIKeySKHSYQGEZBRUSI-UHFFFAOYSA-N
XLogP2.64
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-piperidin-1-ylpropyl)-4-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-3-piperidin-1-ylpropyl)-4-nitro-N-phenylbenzenesulfonamide (CID 2880679) is N-(2-hydroxy-3-piperidin-1-ylpropyl)-4-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-3-piperidin-1-ylpropyl)-4-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-3-piperidin-1-ylpropyl)-4-nitro-N-phenylbenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N(CC(O)CN2CCCCC2)c2ccccc2)cc1.
What is the InChIKey of N-(2-hydroxy-3-piperidin-1-ylpropyl)-4-nitro-N-phenylbenzenesulfonamide?
The InChIKey is SKHSYQGEZBRUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c24-19(15-21-13-5-2-6-14-21)16-22(17-7-3-1-4-8-17)29(27,28)20-11-9-18(10-12-20)23(25)26/h1,3-4,7-12,19,24H,2,5-6,13-16H2.
What are the key properties of N-(2-hydroxy-3-piperidin-1-ylpropyl)-4-nitro-N-phenylbenzenesulfonamide?
N-(2-hydroxy-3-piperidin-1-ylpropyl)-4-nitro-N-phenylbenzenesulfonamide has a molecular weight of 419.50 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-piperidin-1-ylpropyl)-4-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 2880679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).