N-(3-morpholin-4-ylpropyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C17H26N4O5S — CID 5214288

IUPACN-(3-morpholin-4-ylpropyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCCCN1CCOCC1
InChIInChI=1S/C17H26N4O5S/c22-21(23)17-14-15(27(24,25)20-8-1-2-9-20)4-5-16(17)18-6-3-7-19-10-12-26-13-11-19/h4-5,14,18H,1-3,6-13H2
InChIKeyOMDNBSCXIFLFDH-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.51
Rot. Bonds8

About N-(3-morpholin-4-ylpropyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-(3-morpholin-4-ylpropyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 5214288) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID5214288
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC NameN-(3-morpholin-4-ylpropyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCCCN1CCOCC1
InChIInChI=1S/C17H26N4O5S/c22-21(23)17-14-15(27(24,25)20-8-1-2-9-20)4-5-16(17)18-6-3-7-19-10-12-26-13-11-19/h4-5,14,18H,1-3,6-13H2
InChIKeyOMDNBSCXIFLFDH-UHFFFAOYSA-N
XLogP1.51
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 5214288) is N-(3-morpholin-4-ylpropyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCCCN1CCOCC1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is OMDNBSCXIFLFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c22-21(23)17-14-15(27(24,25)20-8-1-2-9-20)4-5-16(17)18-6-3-7-19-10-12-26-13-11-19/h4-5,14,18H,1-3,6-13H2.
What are the key properties of N-(3-morpholin-4-ylpropyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-(3-morpholin-4-ylpropyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 398.49 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 5214288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).