(5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide

C22H35NO2S — CID 168907410

IUPAC(5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide
SMILESCCC(C)(C)c1ccc(C[C@@H](C)CN2CC[C@@]3(CCS(=O)(=O)C3)C2)cc1
InChIInChI=1S/C22H35NO2S/c1-5-21(3,4)20-8-6-19(7-9-20)14-18(2)15-23-12-10-22(16-23)11-13-26(24,25)17-22/h6-9,18H,5,10-17H2,1-4H3/t18-,22-/m1/s1
InChIKeyPCNIGVKOXLKSGI-XMSQKQJNSA-N
MW377.59 g/mol
LogP4.06
Rot. Bonds6

About (5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide

(5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide (PubChem CID 168907410) has the molecular formula C22H35NO2S and a molecular weight of 377.59 g/mol. Its IUPAC name is (5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide.

Molecular Properties

Compound Name(5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide
PubChem CID168907410
Molecular FormulaC22H35NO2S
Molecular Weight377.59 g/mol
Exact Mass377.24
IUPAC Name(5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide
SMILESCCC(C)(C)c1ccc(C[C@@H](C)CN2CC[C@@]3(CCS(=O)(=O)C3)C2)cc1
InChIInChI=1S/C22H35NO2S/c1-5-21(3,4)20-8-6-19(7-9-20)14-18(2)15-23-12-10-22(16-23)11-13-26(24,25)17-22/h6-9,18H,5,10-17H2,1-4H3/t18-,22-/m1/s1
InChIKeyPCNIGVKOXLKSGI-XMSQKQJNSA-N
XLogP4.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.59
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide with MolForge

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Related Compounds

7-[(2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
CID 168907498
7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907503
7-[(2S)-3-[3-chloro-4-(oxan-2-yl)phenyl]-2-methylpropyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 172535059
4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]cyclohexan-1-one
CID 168907415
4-[2-chloro-4-[(2S)-3-(2,2-dioxo-2λ6-thia-7-azaspiro[3.4]octan-7-yl)-2-methylpropyl]phenyl]-1-methylcyclohexan-1-ol
CID 168907588
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine
CID 70600222
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-methylpiperazine
CID 13251981
7-[(2S)-2-methyl-3-[4-(1-methylcyclopropyl)phenyl]propyl]-2-thia-7-azaspiro[3.4]octane
CID 172535061
2-methyl-2-[4-(2-methyl-3-piperidin-1-ylpropyl)phenyl]propan-1-ol
CID 139596448
7-[(2R)-2-[4-(trifluoromethyl)phenoxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907431
7-[(2S)-2-[4-(trifluoromethyl)phenoxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907683
(2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;phosphoric acid;2H-triazole
CID 174932119

Frequently Asked Questions

What is the IUPAC name of (5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide?
The IUPAC name of (5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide (CID 168907410) is (5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide.
What is the SMILES notation for (5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide?
The canonical SMILES for (5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide is CCC(C)(C)c1ccc(C[C@@H](C)CN2CC[C@@]3(CCS(=O)(=O)C3)C2)cc1.
What is the InChIKey of (5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide?
The InChIKey is PCNIGVKOXLKSGI-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H35NO2S/c1-5-21(3,4)20-8-6-19(7-9-20)14-18(2)15-23-12-10-22(16-23)11-13-26(24,25)17-22/h6-9,18H,5,10-17H2,1-4H3/t18-,22-/m1/s1.
What are the key properties of (5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide?
(5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide has a molecular weight of 377.59 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-[(2R)-2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]-2λ6-thia-7-azaspiro[4.4]nonane 2,2-dioxide is sourced from PubChem (CID 168907410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).