(4S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-4-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one

C21H23NO5S — CID 10971415

IUPAC(4S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-4-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)O[C@H](C)[C@@H]2/C=C\COCc2ccccc2)cc1
InChIInChI=1S/C21H23NO5S/c1-16-10-12-19(13-11-16)28(24,25)22-20(17(2)27-21(22)23)9-6-14-26-15-18-7-4-3-5-8-18/h3-13,17,20H,14-15H2,1-2H3/b9-6-/t17-,20+/m1/s1
InChIKeyBNKWZCVACLJFGC-ZODOCNFASA-N
MW401.48 g/mol
LogP3.67
Rot. Bonds7

About (4S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-4-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one

(4S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-4-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one (PubChem CID 10971415) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is (4S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-4-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-4-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one
PubChem CID10971415
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name(4S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-4-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)O[C@H](C)[C@@H]2/C=C\COCc2ccccc2)cc1
InChIInChI=1S/C21H23NO5S/c1-16-10-12-19(13-11-16)28(24,25)22-20(17(2)27-21(22)23)9-6-14-26-15-18-7-4-3-5-8-18/h3-13,17,20H,14-15H2,1-2H3/b9-6-/t17-,20+/m1/s1
InChIKeyBNKWZCVACLJFGC-ZODOCNFASA-N
XLogP3.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 1-[(4-methylphenyl)sulfonyl]prolinate
CID 2968798
benzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 53384063
tert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate
CID 16746525
benzyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53382884
benzyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384082
(2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine
CID 171353800
2-(Phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate
CID 5205324
Benzyl 2,2-dimethyl-5-[2-(p-tolylsulfonyloxy)ethyl]oxazolidine-3-carboxylate
CID 390241
4-(Fluoromethyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-one
CID 138980467
(4R,5R)-4-(2-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 164679419
ethyl (3R)-1,1-dioxo-3-(phenylmethoxymethyl)-3,6-dihydrothiazine-2-carboxylate
CID 16060281
(4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 10068178

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-4-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-4-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one (CID 10971415) is (4S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-4-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-4-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-4-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)O[C@H](C)[C@@H]2/C=C\COCc2ccccc2)cc1.
What is the InChIKey of (4S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-4-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one?
The InChIKey is BNKWZCVACLJFGC-ZODOCNFASA-N. The full InChI is InChI=1S/C21H23NO5S/c1-16-10-12-19(13-11-16)28(24,25)22-20(17(2)27-21(22)23)9-6-14-26-15-18-7-4-3-5-8-18/h3-13,17,20H,14-15H2,1-2H3/b9-6-/t17-,20+/m1/s1.
What are the key properties of (4S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-4-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one?
(4S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-4-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one has a molecular weight of 401.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-4-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10971415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).