N-[1-[2,5-difluoro-4-(hydroxymethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide

C13H19F2NO2S — CID 121414948

IUPACN-[1-[2,5-difluoro-4-(hydroxymethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(NS(=O)C(C)(C)C)c1cc(F)c(CO)cc1F
InChIInChI=1S/C13H19F2NO2S/c1-8(16-19(18)13(2,3)4)10-6-11(14)9(7-17)5-12(10)15/h5-6,8,16-17H,7H2,1-4H3
InChIKeySDZYUIUSFXVMLW-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.57
Rot. Bonds4

About N-[1-[2,5-difluoro-4-(hydroxymethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide

N-[1-[2,5-difluoro-4-(hydroxymethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 121414948) has the molecular formula C13H19F2NO2S and a molecular weight of 291.36 g/mol. Its IUPAC name is N-[1-[2,5-difluoro-4-(hydroxymethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-[2,5-difluoro-4-(hydroxymethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID121414948
Molecular FormulaC13H19F2NO2S
Molecular Weight291.36 g/mol
Exact Mass291.11
IUPAC NameN-[1-[2,5-difluoro-4-(hydroxymethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(NS(=O)C(C)(C)C)c1cc(F)c(CO)cc1F
InChIInChI=1S/C13H19F2NO2S/c1-8(16-19(18)13(2,3)4)10-6-11(14)9(7-17)5-12(10)15/h5-6,8,16-17H,7H2,1-4H3
InChIKeySDZYUIUSFXVMLW-UHFFFAOYSA-N
XLogP2.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2,5-difluoro-4-(hydroxymethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-[2,5-difluoro-4-(hydroxymethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide (CID 121414948) is N-[1-[2,5-difluoro-4-(hydroxymethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-[2,5-difluoro-4-(hydroxymethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-[2,5-difluoro-4-(hydroxymethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide is CC(NS(=O)C(C)(C)C)c1cc(F)c(CO)cc1F.
What is the InChIKey of N-[1-[2,5-difluoro-4-(hydroxymethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is SDZYUIUSFXVMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2S/c1-8(16-19(18)13(2,3)4)10-6-11(14)9(7-17)5-12(10)15/h5-6,8,16-17H,7H2,1-4H3.
What are the key properties of N-[1-[2,5-difluoro-4-(hydroxymethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
N-[1-[2,5-difluoro-4-(hydroxymethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 291.36 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,5-difluoro-4-(hydroxymethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 121414948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).