(3S)-8-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane

C16H22FNO4S — CID 97418013

IUPAC(3S)-8-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane
SMILESCOC[C@@H]1CC2(CCN(S(=O)(=O)c3ccccc3F)CC2)CO1
InChIInChI=1S/C16H22FNO4S/c1-21-11-13-10-16(12-22-13)6-8-18(9-7-16)23(19,20)15-5-3-2-4-14(15)17/h2-5,13H,6-12H2,1H3/t13-/m0/s1
InChIKeyIXKWSSVFFUWOAD-ZDUSSCGKSA-N
MW343.42 g/mol
LogP2.03
Rot. Bonds4

About (3S)-8-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane

(3S)-8-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane (PubChem CID 97418013) has the molecular formula C16H22FNO4S and a molecular weight of 343.42 g/mol. Its IUPAC name is (3S)-8-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-8-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane
PubChem CID97418013
Molecular FormulaC16H22FNO4S
Molecular Weight343.42 g/mol
Exact Mass343.13
IUPAC Name(3S)-8-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane
SMILESCOC[C@@H]1CC2(CCN(S(=O)(=O)c3ccccc3F)CC2)CO1
InChIInChI=1S/C16H22FNO4S/c1-21-11-13-10-16(12-22-13)6-8-18(9-7-16)23(19,20)15-5-3-2-4-14(15)17/h2-5,13H,6-12H2,1H3/t13-/m0/s1
InChIKeyIXKWSSVFFUWOAD-ZDUSSCGKSA-N
XLogP2.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-8-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane
CID 97418014
(3R)-3-(methoxymethyl)-8-(3-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decane
CID 97473995
(6S)-4-(2-fluorophenyl)sulfonyl-6-(methoxymethyl)-2,2-dimethylmorpholine
CID 129345493
1-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)pyrrolidine
CID 64570512
3-(2-fluorophenyl)sulfonyl-3-azaspiro[5.5]undecane
CID 62866197
(4S)-8-(2-fluorophenyl)sulfonyl-4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decane
CID 124796749
1-[(3R)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-methylsulfonylethanone
CID 97485383
(3S)-3-(methoxymethyl)-8-[(2-methoxyphenyl)methyl]-2-oxa-8-azaspiro[4.5]decane
CID 97418031
(4-fluoro-2-methylphenyl)-[(3R)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418059
2-(4-fluorophenoxy)-1-[3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 131651656
4-(2,5-difluorophenyl)sulfonyl-6-(methoxymethyl)-2,2-dimethylmorpholine
CID 128975324
1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 155868398

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-8-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane (CID 97418013) is (3S)-8-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-8-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-8-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane is COC[C@@H]1CC2(CCN(S(=O)(=O)c3ccccc3F)CC2)CO1.
What is the InChIKey of (3S)-8-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is IXKWSSVFFUWOAD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22FNO4S/c1-21-11-13-10-16(12-22-13)6-8-18(9-7-16)23(19,20)15-5-3-2-4-14(15)17/h2-5,13H,6-12H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-8-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane?
(3S)-8-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 343.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97418013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).