(4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

C20H27NO4S — CID 10068178

IUPAC(4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESC=C(C/C=C/C)[C@H]1[C@H](C(C)(C)C)OC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27NO4S/c1-7-8-9-15(3)17-18(20(4,5)6)25-19(22)21(17)26(23,24)16-12-10-14(2)11-13-16/h7-8,10-13,17-18H,3,9H2,1-2,4-6H3/b8-7+/t17-,18+/m0/s1
InChIKeyKRYXCDZFYUSHCX-KBSZCIAZSA-N
MW377.51 g/mol
LogP4.44
Rot. Bonds5

About (4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

(4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (PubChem CID 10068178) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is (4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
PubChem CID10068178
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Name(4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESC=C(C/C=C/C)[C@H]1[C@H](C(C)(C)C)OC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27NO4S/c1-7-8-9-15(3)17-18(20(4,5)6)25-19(22)21(17)26(23,24)16-12-10-14(2)11-13-16/h7-8,10-13,17-18H,3,9H2,1-2,4-6H3/b8-7+/t17-,18+/m0/s1
InChIKeyKRYXCDZFYUSHCX-KBSZCIAZSA-N
XLogP4.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Isopropyl-5-(4-toluenesulfonyloxymethyl)oxazolidin-2-one
CID 195162
Carbonic anhydrase inhibitors (CAIs), 4
CID 129012497
3-[(4-Methylphenyl)sulfonyl]-1,3-oxazolidin-2-one
CID 809333
tert-Butyl (2S)-2-(((4-methylbenzene-1-sulfonyl)oxy)methyl)pyrrolidine-1-carboxylate
CID 11783214
Toluene-4-sulfonic acid 3-isopropyl-2-oxo-oxazolidin-5-ylmethyl ester
CID 557631
(4R,5R)-4-(2-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 164679419
(3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one
CID 10956852
(3aR,6aS)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one
CID 10967880
(4S)-5-ethenyl-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101390754
tert-butyl (2S,4S)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 58980841
tert-butyl (2S,4R)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 118669616
Tert-butyl 3-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 146598198

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (CID 10068178) is (4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is C=C(C/C=C/C)[C@H]1[C@H](C(C)(C)C)OC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The InChIKey is KRYXCDZFYUSHCX-KBSZCIAZSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-7-8-9-15(3)17-18(20(4,5)6)25-19(22)21(17)26(23,24)16-12-10-14(2)11-13-16/h7-8,10-13,17-18H,3,9H2,1-2,4-6H3/b8-7+/t17-,18+/m0/s1.
What are the key properties of (4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
(4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one has a molecular weight of 377.51 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-tert-butyl-4-[(4E)-hexa-1,4-dien-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10068178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).