N-[8-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfinamide

C19H27F3N2O3S — CID 126559349

IUPACN-[8-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfinamide
SMILESO=S(NC1COC2(CCN(CC[C@H](CO)C(F)(F)F)CC2)C1)c1ccccc1
InChIInChI=1S/C19H27F3N2O3S/c20-19(21,22)15(13-25)6-9-24-10-7-18(8-11-24)12-16(14-27-18)23-28(26)17-4-2-1-3-5-17/h1-5,15-16,23,25H,6-14H2/t15-,16?,28?/m1/s1
InChIKeyUCBJBNMZTALPJN-MXCGOTGZSA-N
MW420.50 g/mol
LogP2.48
Rot. Bonds7

About N-[8-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfinamide

N-[8-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfinamide (PubChem CID 126559349) has the molecular formula C19H27F3N2O3S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[8-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfinamide.

Molecular Properties

Compound NameN-[8-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfinamide
PubChem CID126559349
Molecular FormulaC19H27F3N2O3S
Molecular Weight420.50 g/mol
Exact Mass420.17
IUPAC NameN-[8-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfinamide
SMILESO=S(NC1COC2(CCN(CC[C@H](CO)C(F)(F)F)CC2)C1)c1ccccc1
InChIInChI=1S/C19H27F3N2O3S/c20-19(21,22)15(13-25)6-9-24-10-7-18(8-11-24)12-16(14-27-18)23-28(26)17-4-2-1-3-5-17/h1-5,15-16,23,25H,6-14H2/t15-,16?,28?/m1/s1
InChIKeyUCBJBNMZTALPJN-MXCGOTGZSA-N
XLogP2.48
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US10858373, Example 32
CID 135251279
US10858373, Example 33
CID 135251280
8-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118744794
Carbamate derivative 9
CID 126502770
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126506273
N-[[1-[(3S)-oxolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide
CID 129524421
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3S)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502734
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502772
3-fluoro-N-methyl-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide
CID 126505667
4-fluoro-N-methyl-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide
CID 126506592
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-(benzenesulfinamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126559351
(2S)-3,3,3-trifluoro-2-[[(3S)-3-(phenylsulfanylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methoxymethyl]propan-1-ol
CID 126559356

Frequently Asked Questions

What is the IUPAC name of N-[8-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfinamide?
The IUPAC name of N-[8-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfinamide (CID 126559349) is N-[8-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfinamide.
What is the SMILES notation for N-[8-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfinamide?
The canonical SMILES for N-[8-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfinamide is O=S(NC1COC2(CCN(CC[C@H](CO)C(F)(F)F)CC2)C1)c1ccccc1.
What is the InChIKey of N-[8-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfinamide?
The InChIKey is UCBJBNMZTALPJN-MXCGOTGZSA-N. The full InChI is InChI=1S/C19H27F3N2O3S/c20-19(21,22)15(13-25)6-9-24-10-7-18(8-11-24)12-16(14-27-18)23-28(26)17-4-2-1-3-5-17/h1-5,15-16,23,25H,6-14H2/t15-,16?,28?/m1/s1.
What are the key properties of N-[8-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfinamide?
N-[8-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfinamide has a molecular weight of 420.50 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfinamide is sourced from PubChem (CID 126559349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).