(2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine

C33H35NO4S — CID 45142413

IUPAC(2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)[C@@H]2CN(Cc3ccccc3)[C@@H](COCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C33H35NO4S/c1-26-17-19-30(20-18-26)39(35,36)32-22-34(21-27-11-5-2-6-12-27)31(25-37-23-28-13-7-3-8-14-28)33(32)38-24-29-15-9-4-10-16-29/h2-20,31-33H,21-25H2,1H3/t31-,32+,33+/m0/s1
InChIKeyOFVDISYVPWTYOD-WIHCDAFUSA-N
MW541.71 g/mol
LogP5.82
Rot. Bonds11

About (2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine

(2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine (PubChem CID 45142413) has the molecular formula C33H35NO4S and a molecular weight of 541.71 g/mol. Its IUPAC name is (2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine
PubChem CID45142413
Molecular FormulaC33H35NO4S
Molecular Weight541.71 g/mol
Exact Mass541.23
IUPAC Name(2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)[C@@H]2CN(Cc3ccccc3)[C@@H](COCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C33H35NO4S/c1-26-17-19-30(20-18-26)39(35,36)32-22-34(21-27-11-5-2-6-12-27)31(25-37-23-28-13-7-3-8-14-28)33(32)38-24-29-15-9-4-10-16-29/h2-20,31-33H,21-25H2,1H3/t31-,32+,33+/m0/s1
InChIKeyOFVDISYVPWTYOD-WIHCDAFUSA-N
XLogP5.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine 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

(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
CID 135009168
1-[(4-methoxyphenyl)methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 58622824
(2R)-1-benzyl-2-(phenylmethoxymethyl)aziridine
CID 54001693
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole
CID 101056779
1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
CID 11400131
[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 102328749
(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
CID 158056733
ethyl (2S,3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 11785734
ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene
CID 161269952
(2R,3S)-1-benzyl-2-methyl-3-(phenylmethoxymethyl)azetidine
CID 139578462

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine?
The IUPAC name of (2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine (CID 45142413) is (2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine.
What is the SMILES notation for (2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine?
The canonical SMILES for (2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine is Cc1ccc(S(=O)(=O)[C@@H]2CN(Cc3ccccc3)[C@@H](COCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine?
The InChIKey is OFVDISYVPWTYOD-WIHCDAFUSA-N. The full InChI is InChI=1S/C33H35NO4S/c1-26-17-19-30(20-18-26)39(35,36)32-22-34(21-27-11-5-2-6-12-27)31(25-37-23-28-13-7-3-8-14-28)33(32)38-24-29-15-9-4-10-16-29/h2-20,31-33H,21-25H2,1H3/t31-,32+,33+/m0/s1.
What are the key properties of (2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine?
(2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine has a molecular weight of 541.71 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine is sourced from PubChem (CID 45142413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).