phenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate

C21H25NO5S — CID 53384062

IUPACphenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)Oc3ccccc3)OC[C@@H]2C(C)C)cc1
InChIInChI=1S/C21H25NO5S/c1-15(2)19-14-26-20(13-21(23)27-17-7-5-4-6-8-17)22(19)28(24,25)18-11-9-16(3)10-12-18/h4-12,15,19-20H,13-14H2,1-3H3/t19-,20+/m1/s1
InChIKeyZKEKBNVZASOJCS-UXHICEINSA-N
MW403.50 g/mol
LogP3.36
Rot. Bonds6

About phenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate

phenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate (PubChem CID 53384062) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is phenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate.

Molecular Properties

Compound Namephenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
PubChem CID53384062
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Namephenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)Oc3ccccc3)OC[C@@H]2C(C)C)cc1
InChIInChI=1S/C21H25NO5S/c1-15(2)19-14-26-20(13-21(23)27-17-7-5-4-6-8-17)22(19)28(24,25)18-11-9-16(3)10-12-18/h4-12,15,19-20H,13-14H2,1-3H3/t19-,20+/m1/s1
InChIKeyZKEKBNVZASOJCS-UXHICEINSA-N
XLogP3.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate 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

Phenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2999698
benzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 53384063
benzyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53382884
phenyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2532788
benzyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384082
phenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate
CID 53384089
N-[2-(4-fluorophenoxy)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 118527384
1-O-ethyl 4-O-phenyl (2S)-2-[(4-methylphenyl)sulfonylamino]butanedioate
CID 10691849
ethyl (2R,3S)-1-(4-methylphenyl)sulfonyl-4-oxo-3-(phenoxymethyl)azetidine-2-carboxylate
CID 11235065
tert-butyl (3S,5S)-1-(4-methylphenyl)sulfonyl-5-(phenoxymethyl)pyrrolidine-3-carboxylate
CID 101748386
tert-butyl N-(4-methylphenyl)sulfonyl-N-(1-phenoxypent-4-en-2-yl)carbamate
CID 134971794
[4-[(E)-3-methyl-3-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]but-1-enyl]phenyl] acetate
CID 176427025

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate?
The IUPAC name of phenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate (CID 53384062) is phenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate.
What is the SMILES notation for phenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate?
The canonical SMILES for phenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate is Cc1ccc(S(=O)(=O)N2[C@H](CC(=O)Oc3ccccc3)OC[C@@H]2C(C)C)cc1.
What is the InChIKey of phenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate?
The InChIKey is ZKEKBNVZASOJCS-UXHICEINSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-15(2)19-14-26-20(13-21(23)27-17-7-5-4-6-8-17)22(19)28(24,25)18-11-9-16(3)10-12-18/h4-12,15,19-20H,13-14H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of phenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate?
phenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate has a molecular weight of 403.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate is sourced from PubChem (CID 53384062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).