N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide

C13H19N3O5S — CID 2886188

IUPACN-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCCN2CCOCC2)c1
InChIInChI=1S/C13H19N3O5S/c17-16(18)12-3-1-4-13(11-12)22(19,20)14-5-2-6-15-7-9-21-10-8-15/h1,3-4,11,14H,2,5-10H2
InChIKeyHJLKJTHYIKXTNX-UHFFFAOYSA-N
MW329.38 g/mol
LogP0.60
Rot. Bonds7

About N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide

N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide (PubChem CID 2886188) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide
PubChem CID2886188
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC NameN-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCCN2CCOCC2)c1
InChIInChI=1S/C13H19N3O5S/c17-16(18)12-3-1-4-13(11-12)22(19,20)14-5-2-6-15-7-9-21-10-8-15/h1,3-4,11,14H,2,5-10H2
InChIKeyHJLKJTHYIKXTNX-UHFFFAOYSA-N
XLogP0.60
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.60
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide (CID 2886188) is N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCCCN2CCOCC2)c1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide?
The InChIKey is HJLKJTHYIKXTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c17-16(18)12-3-1-4-13(11-12)22(19,20)14-5-2-6-15-7-9-21-10-8-15/h1,3-4,11,14H,2,5-10H2.
What are the key properties of N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide?
N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide has a molecular weight of 329.38 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2886188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).