N-[(1R)-3-(1,3-dioxan-2-yl)-1-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]propyl]-2-methylpropane-2-sulfinamide

C17H27FN2O4S — CID 154592184

IUPACN-[(1R)-3-(1,3-dioxan-2-yl)-1-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]propyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](CCC1OCCCO1)c1cc(F)cnc1CO
InChIInChI=1S/C17H27FN2O4S/c1-17(2,3)25(22)20-14(5-6-16-23-7-4-8-24-16)13-9-12(18)10-19-15(13)11-21/h9-10,14,16,20-21H,4-8,11H2,1-3H3/t14-,25?/m1/s1
InChIKeyKOMZWXQZTUYHLX-SUUGVPPDSA-N
MW374.48 g/mol
LogP2.35
Rot. Bonds7

About N-[(1R)-3-(1,3-dioxan-2-yl)-1-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]propyl]-2-methylpropane-2-sulfinamide

N-[(1R)-3-(1,3-dioxan-2-yl)-1-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]propyl]-2-methylpropane-2-sulfinamide (PubChem CID 154592184) has the molecular formula C17H27FN2O4S and a molecular weight of 374.48 g/mol. Its IUPAC name is N-[(1R)-3-(1,3-dioxan-2-yl)-1-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]propyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-3-(1,3-dioxan-2-yl)-1-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]propyl]-2-methylpropane-2-sulfinamide
PubChem CID154592184
Molecular FormulaC17H27FN2O4S
Molecular Weight374.48 g/mol
Exact Mass374.17
IUPAC NameN-[(1R)-3-(1,3-dioxan-2-yl)-1-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]propyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](CCC1OCCCO1)c1cc(F)cnc1CO
InChIInChI=1S/C17H27FN2O4S/c1-17(2,3)25(22)20-14(5-6-16-23-7-4-8-24-16)13-9-12(18)10-19-15(13)11-21/h9-10,14,16,20-21H,4-8,11H2,1-3H3/t14-,25?/m1/s1
InChIKeyKOMZWXQZTUYHLX-SUUGVPPDSA-N
XLogP2.35
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-(1,3-dioxan-2-yl)-1-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]propyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-3-(1,3-dioxan-2-yl)-1-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]propyl]-2-methylpropane-2-sulfinamide (CID 154592184) is N-[(1R)-3-(1,3-dioxan-2-yl)-1-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]propyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-3-(1,3-dioxan-2-yl)-1-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]propyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-3-(1,3-dioxan-2-yl)-1-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]propyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@H](CCC1OCCCO1)c1cc(F)cnc1CO.
What is the InChIKey of N-[(1R)-3-(1,3-dioxan-2-yl)-1-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]propyl]-2-methylpropane-2-sulfinamide?
The InChIKey is KOMZWXQZTUYHLX-SUUGVPPDSA-N. The full InChI is InChI=1S/C17H27FN2O4S/c1-17(2,3)25(22)20-14(5-6-16-23-7-4-8-24-16)13-9-12(18)10-19-15(13)11-21/h9-10,14,16,20-21H,4-8,11H2,1-3H3/t14-,25?/m1/s1.
What are the key properties of N-[(1R)-3-(1,3-dioxan-2-yl)-1-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]propyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-3-(1,3-dioxan-2-yl)-1-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 374.48 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-(1,3-dioxan-2-yl)-1-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 154592184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).