1-(2-anilinoethylamino)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-ol

C18H22F3N3O3S — CID 123517017

IUPAC1-(2-anilinoethylamino)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-ol
SMILESCC(C)(C(O)NCCNc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H22F3N3O3S/c1-17(2,16(25)23-11-10-22-14-6-4-3-5-7-14)28(26,27)15-9-8-13(12-24-15)18(19,20)21/h3-9,12,16,22-23,25H,10-11H2,1-2H3
InChIKeyUZACDELTDHGXML-UHFFFAOYSA-N
MW417.45 g/mol
LogP2.67
Rot. Bonds8

About 1-(2-anilinoethylamino)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-ol

1-(2-anilinoethylamino)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-ol (PubChem CID 123517017) has the molecular formula C18H22F3N3O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is 1-(2-anilinoethylamino)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-ol.

Molecular Properties

Compound Name1-(2-anilinoethylamino)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-ol
PubChem CID123517017
Molecular FormulaC18H22F3N3O3S
Molecular Weight417.45 g/mol
Exact Mass417.13
IUPAC Name1-(2-anilinoethylamino)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-ol
SMILESCC(C)(C(O)NCCNc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H22F3N3O3S/c1-17(2,16(25)23-11-10-22-14-6-4-3-5-7-14)28(26,27)15-9-8-13(12-24-15)18(19,20)21/h3-9,12,16,22-23,25H,10-11H2,1-2H3
InChIKeyUZACDELTDHGXML-UHFFFAOYSA-N
XLogP2.67
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-anilinoethylamino)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-ol?
The IUPAC name of 1-(2-anilinoethylamino)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-ol (CID 123517017) is 1-(2-anilinoethylamino)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-ol.
What is the SMILES notation for 1-(2-anilinoethylamino)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-ol?
The canonical SMILES for 1-(2-anilinoethylamino)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-ol is CC(C)(C(O)NCCNc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 1-(2-anilinoethylamino)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-ol?
The InChIKey is UZACDELTDHGXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3S/c1-17(2,16(25)23-11-10-22-14-6-4-3-5-7-14)28(26,27)15-9-8-13(12-24-15)18(19,20)21/h3-9,12,16,22-23,25H,10-11H2,1-2H3.
What are the key properties of 1-(2-anilinoethylamino)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-ol?
1-(2-anilinoethylamino)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-ol has a molecular weight of 417.45 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anilinoethylamino)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-ol is sourced from PubChem (CID 123517017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).