(3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol

C13H16BrNO3S — CID 11336921

IUPAC(3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
SMILESC=C(Br)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1O
InChIInChI=1S/C13H16BrNO3S/c1-9-3-5-11(6-4-9)19(17,18)15-7-12(10(2)14)13(16)8-15/h3-6,12-13,16H,2,7-8H2,1H3/t12-,13-/m0/s1
InChIKeyJOAVVNVLMUZXIL-STQMWFEESA-N
MW346.25 g/mol
LogP1.89
Rot. Bonds3

About (3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol

(3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol (PubChem CID 11336921) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is (3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
PubChem CID11336921
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name(3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
SMILESC=C(Br)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1O
InChIInChI=1S/C13H16BrNO3S/c1-9-3-5-11(6-4-9)19(17,18)15-7-12(10(2)14)13(16)8-15/h3-6,12-13,16H,2,7-8H2,1H3/t12-,13-/m0/s1
InChIKeyJOAVVNVLMUZXIL-STQMWFEESA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine
CID 11225977
(3R,4S)-3-(1-chloroethenyl)-4-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11472530
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
(3R,4R)-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)piperidin-4-ol
CID 177395494
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
5-(1-fluoroethyl)-1-(4-methylphenyl)sulfonylpiperidine-3,4-diol
CID 123600638
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
CID 92539490
2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine
CID 132565865

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol (CID 11336921) is (3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol is C=C(Br)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1O.
What is the InChIKey of (3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is JOAVVNVLMUZXIL-STQMWFEESA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-9-3-5-11(6-4-9)19(17,18)15-7-12(10(2)14)13(16)8-15/h3-6,12-13,16H,2,7-8H2,1H3/t12-,13-/m0/s1.
What are the key properties of (3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
(3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 346.25 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 11336921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).