N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine

C18H21F3N2O5S — CID 11133842

IUPACN-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine
SMILESCN(C)CC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)NO
InChIInChI=1S/C18H21F3N2O5S/c1-23(2)11-13(22-24)12-29(25,26)17-9-7-15(8-10-17)27-14-3-5-16(6-4-14)28-18(19,20)21/h3-10,13,22,24H,11-12H2,1-2H3
InChIKeyXLDOCJBFKWGCJR-UHFFFAOYSA-N
MW434.44 g/mol
LogP3.06
Rot. Bonds9

About N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine

N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine (PubChem CID 11133842) has the molecular formula C18H21F3N2O5S and a molecular weight of 434.44 g/mol. Its IUPAC name is N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine.

Molecular Properties

Compound NameN-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine
PubChem CID11133842
Molecular FormulaC18H21F3N2O5S
Molecular Weight434.44 g/mol
Exact Mass434.11
IUPAC NameN-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine
SMILESCN(C)CC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)NO
InChIInChI=1S/C18H21F3N2O5S/c1-23(2)11-13(22-24)12-29(25,26)17-9-7-15(8-10-17)27-14-3-5-16(6-4-14)28-18(19,20)21/h3-10,13,22,24H,11-12H2,1-2H3
InChIKeyXLDOCJBFKWGCJR-UHFFFAOYSA-N
XLogP3.06
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine?
The IUPAC name of N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine (CID 11133842) is N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine.
What is the SMILES notation for N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine?
The canonical SMILES for N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine is CN(C)CC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)NO.
What is the InChIKey of N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine?
The InChIKey is XLDOCJBFKWGCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O5S/c1-23(2)11-13(22-24)12-29(25,26)17-9-7-15(8-10-17)27-14-3-5-16(6-4-14)28-18(19,20)21/h3-10,13,22,24H,11-12H2,1-2H3.
What are the key properties of N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine?
N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine has a molecular weight of 434.44 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine is sourced from PubChem (CID 11133842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).