N-ethyl-N-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamate

C13H28N3O6S- — CID 3104960

IUPACN-ethyl-N-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamate
SMILESCCN(CC(O)CN(C)CC(O)CN1CCOCC1)S(=O)(=O)[O-]
InChIInChI=1S/C13H29N3O6S/c1-3-16(23(19,20)21)11-13(18)9-14(2)8-12(17)10-15-4-6-22-7-5-15/h12-13,17-18H,3-11H2,1-2H3,(H,19,20,21)/p-1
InChIKeyUAHZPQZSATWLTO-UHFFFAOYSA-M
MW354.45 g/mol
LogP-2.25
Rot. Bonds10

About N-ethyl-N-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamate

N-ethyl-N-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamate (PubChem CID 3104960) has the molecular formula C13H28N3O6S- and a molecular weight of 354.45 g/mol. Its IUPAC name is N-ethyl-N-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamate.

Molecular Properties

Compound NameN-ethyl-N-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamate
PubChem CID3104960
Molecular FormulaC13H28N3O6S-
Molecular Weight354.45 g/mol
Exact Mass354.17
IUPAC NameN-ethyl-N-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamate
SMILESCCN(CC(O)CN(C)CC(O)CN1CCOCC1)S(=O)(=O)[O-]
InChIInChI=1S/C13H29N3O6S/c1-3-16(23(19,20)21)11-13(18)9-14(2)8-12(17)10-15-4-6-22-7-5-15/h12-13,17-18H,3-11H2,1-2H3,(H,19,20,21)/p-1
InChIKeyUAHZPQZSATWLTO-UHFFFAOYSA-M
XLogP-2.25
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 5-2.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamate?
The IUPAC name of N-ethyl-N-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamate (CID 3104960) is N-ethyl-N-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamate.
What is the SMILES notation for N-ethyl-N-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamate?
The canonical SMILES for N-ethyl-N-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamate is CCN(CC(O)CN(C)CC(O)CN1CCOCC1)S(=O)(=O)[O-].
What is the InChIKey of N-ethyl-N-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamate?
The InChIKey is UAHZPQZSATWLTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H29N3O6S/c1-3-16(23(19,20)21)11-13(18)9-14(2)8-12(17)10-15-4-6-22-7-5-15/h12-13,17-18H,3-11H2,1-2H3,(H,19,20,21)/p-1.
What are the key properties of N-ethyl-N-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamate?
N-ethyl-N-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamate has a molecular weight of 354.45 g/mol, XLogP of -2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-hydroxy-3-[(2-hydroxy-3-morpholin-4-ylpropyl)-methylamino]propyl]sulfamate is sourced from PubChem (CID 3104960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).