(3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol

C20H29NO2S — CID 25041900

IUPAC(3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol
SMILESCN=[S@](=O)(C[C@@]1(O)CC[C@@]12CCCC21CCCC1)c1ccccc1
InChIInChI=1S/C20H29NO2S/c1-21-24(23,17-8-3-2-4-9-17)16-20(22)15-14-19(20)13-7-12-18(19)10-5-6-11-18/h2-4,8-9,22H,5-7,10-16H2,1H3/t19-,20+,24+/m1/s1
InChIKeyFXAGOZZNMXAAGW-NMMYMHLASA-N
MW347.52 g/mol
LogP4.40
Rot. Bonds3

About (3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol

(3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol (PubChem CID 25041900) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is (3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol.

Molecular Properties

Compound Name(3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol
PubChem CID25041900
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name(3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol
SMILESCN=[S@](=O)(C[C@@]1(O)CC[C@@]12CCCC21CCCC1)c1ccccc1
InChIInChI=1S/C20H29NO2S/c1-21-24(23,17-8-3-2-4-9-17)16-20(22)15-14-19(20)13-7-12-18(19)10-5-6-11-18/h2-4,8-9,22H,5-7,10-16H2,1H3/t19-,20+,24+/m1/s1
InChIKeyFXAGOZZNMXAAGW-NMMYMHLASA-N
XLogP4.40
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol with MolForge

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Related Compounds

(1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol
CID 25223648
(1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol
CID 25038898
(3S,4S)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol
CID 25041901
2,2-dimethyl-8-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[2.5]octan-8-ol
CID 134877846
3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol
CID 134886733
(1S,4R)-2-[1-(N-methyl-S-phenylsulfonimidoyl)ethyl]bicyclo[2.2.1]heptan-2-ol
CID 134886734
2-methyl-1-(N-methyl-S-phenylsulfonimidoyl)heptadecan-2-ol
CID 134886740
(1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol
CID 134983164
(6R,7R)-6-(benzenesulfonylmethyl)-7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyldodecan-2-ol
CID 143095817
(1S)-2-[(2S)-2-(benzenesulfonyl)propyl]-1-ethyl-2,3-dimethylcyclopentan-1-ol
CID 169825352
6-{[Methyl(phenyl)sulfonimidoyl]methyl}-1-thiaspiro[4.4]nonan-6-OL
CID 5254809
(1S,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol
CID 10573369

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol?
The IUPAC name of (3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol (CID 25041900) is (3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol.
What is the SMILES notation for (3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol?
The canonical SMILES for (3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol is CN=[S@](=O)(C[C@@]1(O)CC[C@@]12CCCC21CCCC1)c1ccccc1.
What is the InChIKey of (3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol?
The InChIKey is FXAGOZZNMXAAGW-NMMYMHLASA-N. The full InChI is InChI=1S/C20H29NO2S/c1-21-24(23,17-8-3-2-4-9-17)16-20(22)15-14-19(20)13-7-12-18(19)10-5-6-11-18/h2-4,8-9,22H,5-7,10-16H2,1H3/t19-,20+,24+/m1/s1.
What are the key properties of (3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol?
(3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol has a molecular weight of 347.52 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol is sourced from PubChem (CID 25041900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).