(3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol

C15H23NO4S — CID 72885199

IUPAC(3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol
SMILESCOc1cc(S(=O)(=O)N2C[C@@H](C)[C@@](C)(O)C2)c(C)cc1C
InChIInChI=1S/C15H23NO4S/c1-10-6-11(2)14(7-13(10)20-5)21(18,19)16-8-12(3)15(4,17)9-16/h6-7,12,17H,8-9H2,1-5H3/t12-,15+/m1/s1
InChIKeyWQBUCOWOEZYUIH-DOMZBBRYSA-N
MW313.42 g/mol
LogP1.70
Rot. Bonds3

About (3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol

(3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol (PubChem CID 72885199) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is (3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol
PubChem CID72885199
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name(3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol
SMILESCOc1cc(S(=O)(=O)N2C[C@@H](C)[C@@](C)(O)C2)c(C)cc1C
InChIInChI=1S/C15H23NO4S/c1-10-6-11(2)14(7-13(10)20-5)21(18,19)16-8-12(3)15(4,17)9-16/h6-7,12,17H,8-9H2,1-5H3/t12-,15+/m1/s1
InChIKeyWQBUCOWOEZYUIH-DOMZBBRYSA-N
XLogP1.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-5-methoxy-N,2,4-trimethylbenzenesulfonamide
CID 975173
[(5-Methoxy-2,4-dimethylphenyl)sulfonyl]pyrrolidine
CID 850003
N,N-diethyl-5-methoxy-2,4-dimethylbenzenesulfonamide
CID 2284278
1-(5-Ethoxy-2,4-dimethylphenyl)sulfonylpyrrolidine
CID 970153
4-((5-Ethoxy-2,4-dimethylphenyl)sulfonyl)morpholine
CID 850000
2-Ethyl-1-(5-methoxy-2,4-dimethylphenyl)sulfonylpiperidine
CID 2933359
1-(5-Methoxy-2,4-dimethylphenyl)sulfonylazepane
CID 6471798
(3R*,4R*)-3-cyclobutyl-1-[(3-methoxyphenyl)sulfonyl]-4-methyl-3-pyrrolidinol
CID 72896698
rac-(3R,4R)-4-fluoro-1-[(5-methoxy-2,4-dimethylphenyl)sulfonyl]pyrrolidin-3-ol
CID 131911418
1-[(5-Methoxy-2,4-dimethylphenyl)sulfonyl]-4-(trifluoromethoxy)piperidine
CID 163314283
4-[(5-Methoxy-2,4-dimethylphenyl)sulfonyl]morpholine
CID 801475
N-cyclohexyl-N-ethyl-5-methoxy-2,4-dimethylbenzenesulfonamide
CID 849959

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol (CID 72885199) is (3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol is COc1cc(S(=O)(=O)N2C[C@@H](C)[C@@](C)(O)C2)c(C)cc1C.
What is the InChIKey of (3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol?
The InChIKey is WQBUCOWOEZYUIH-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-10-6-11(2)14(7-13(10)20-5)21(18,19)16-8-12(3)15(4,17)9-16/h6-7,12,17H,8-9H2,1-5H3/t12-,15+/m1/s1.
What are the key properties of (3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol?
(3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol has a molecular weight of 313.42 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol is sourced from PubChem (CID 72885199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).