3-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-2-methylpropan-1-ol

C18H19F2NO4S — CID 58966743

IUPAC3-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-2-methylpropan-1-ol
SMILESCC(Cc1cc(F)cc(F)c1)C(O)NC1CS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C18H19F2NO4S/c1-11(6-12-7-13(19)9-14(20)8-12)18(22)21-16-10-26(23,24)25-17-5-3-2-4-15(16)17/h2-5,7-9,11,16,18,21-22H,6,10H2,1H3
InChIKeyPPEHZRKOHFFBKE-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.51
Rot. Bonds5

About 3-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-2-methylpropan-1-ol

3-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-2-methylpropan-1-ol (PubChem CID 58966743) has the molecular formula C18H19F2NO4S and a molecular weight of 383.42 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-2-methylpropan-1-ol
PubChem CID58966743
Molecular FormulaC18H19F2NO4S
Molecular Weight383.42 g/mol
Exact Mass383.10
IUPAC Name3-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-2-methylpropan-1-ol
SMILESCC(Cc1cc(F)cc(F)c1)C(O)NC1CS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C18H19F2NO4S/c1-11(6-12-7-13(19)9-14(20)8-12)18(22)21-16-10-26(23,24)25-17-5-3-2-4-15(16)17/h2-5,7-9,11,16,18,21-22H,6,10H2,1H3
InChIKeyPPEHZRKOHFFBKE-UHFFFAOYSA-N
XLogP2.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-2-methylpropan-1-ol?
The IUPAC name of 3-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-2-methylpropan-1-ol (CID 58966743) is 3-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-2-methylpropan-1-ol.
What is the SMILES notation for 3-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-2-methylpropan-1-ol?
The canonical SMILES for 3-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-2-methylpropan-1-ol is CC(Cc1cc(F)cc(F)c1)C(O)NC1CS(=O)(=O)Oc2ccccc21.
What is the InChIKey of 3-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-2-methylpropan-1-ol?
The InChIKey is PPEHZRKOHFFBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO4S/c1-11(6-12-7-13(19)9-14(20)8-12)18(22)21-16-10-26(23,24)25-17-5-3-2-4-15(16)17/h2-5,7-9,11,16,18,21-22H,6,10H2,1H3.
What are the key properties of 3-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-2-methylpropan-1-ol?
3-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-2-methylpropan-1-ol has a molecular weight of 383.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-2-methylpropan-1-ol is sourced from PubChem (CID 58966743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).