(2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine

C23H30N2O3S — CID 10938584

IUPAC(2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine
SMILESCc1ccc(S(=O)(=O)N2[C@H](Cc3ccccc3)CO[C@H]2CC2CCNCC2)cc1
InChIInChI=1S/C23H30N2O3S/c1-18-7-9-22(10-8-18)29(26,27)25-21(15-19-5-3-2-4-6-19)17-28-23(25)16-20-11-13-24-14-12-20/h2-10,20-21,23-24H,11-17H2,1H3/t21-,23+/m1/s1
InChIKeyLFQSMMACEBEZBD-GGAORHGYSA-N
MW414.57 g/mol
LogP3.34
Rot. Bonds6

About (2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine

(2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine (PubChem CID 10938584) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine.

Molecular Properties

Compound Name(2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine
PubChem CID10938584
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine
SMILESCc1ccc(S(=O)(=O)N2[C@H](Cc3ccccc3)CO[C@H]2CC2CCNCC2)cc1
InChIInChI=1S/C23H30N2O3S/c1-18-7-9-22(10-8-18)29(26,27)25-21(15-19-5-3-2-4-6-19)17-28-23(25)16-20-11-13-24-14-12-20/h2-10,20-21,23-24H,11-17H2,1H3/t21-,23+/m1/s1
InChIKeyLFQSMMACEBEZBD-GGAORHGYSA-N
XLogP3.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine 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

(2S,4R)-3-(benzenesulfonyl)-4-benzyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine
CID 10883894
1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
CID 53384074
ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384072
(4S)-4-benzyl-2-methoxy-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 122207347
(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547
(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 135070212
(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane
CID 10929319
(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine
CID 15422060
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
1-(4-methylphenyl)sulfonyl-4-(3-piperidin-4-ylpropyl)piperidine
CID 70037679
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine?
The IUPAC name of (2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine (CID 10938584) is (2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine.
What is the SMILES notation for (2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine?
The canonical SMILES for (2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine is Cc1ccc(S(=O)(=O)N2[C@H](Cc3ccccc3)CO[C@H]2CC2CCNCC2)cc1.
What is the InChIKey of (2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine?
The InChIKey is LFQSMMACEBEZBD-GGAORHGYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-18-7-9-22(10-8-18)29(26,27)25-21(15-19-5-3-2-4-6-19)17-28-23(25)16-20-11-13-24-14-12-20/h2-10,20-21,23-24H,11-17H2,1H3/t21-,23+/m1/s1.
What are the key properties of (2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine?
(2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine has a molecular weight of 414.57 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine is sourced from PubChem (CID 10938584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).