(5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one

C21H21NO4S — CID 11825141

IUPAC(5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)CO[C@H]2[C@@H]2CC=CC2=O)cc1
InChIInChI=1S/C21H21NO4S/c1-15-10-12-17(13-11-15)27(24,25)22-19(16-6-3-2-4-7-16)14-26-21(22)18-8-5-9-20(18)23/h2-7,9-13,18-19,21H,8,14H2,1H3/t18-,19-,21+/m1/s1
InChIKeyRAALLJMKHXMSGA-SBHAEUEKSA-N
MW383.47 g/mol
LogP3.23
Rot. Bonds4

About (5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one

(5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one (PubChem CID 11825141) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is (5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one
PubChem CID11825141
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name(5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)CO[C@H]2[C@@H]2CC=CC2=O)cc1
InChIInChI=1S/C21H21NO4S/c1-15-10-12-17(13-11-15)27(24,25)22-19(16-6-3-2-4-7-16)14-26-21(22)18-8-5-9-20(18)23/h2-7,9-13,18-19,21H,8,14H2,1H3/t18-,19-,21+/m1/s1
InChIKeyRAALLJMKHXMSGA-SBHAEUEKSA-N
XLogP3.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-3-(4-methylphenyl)sulfonyl-2,4-diphenyl-1,3-oxazolidine
CID 102473250
(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyridin-6-one
CID 122228868
(1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 10945797
(3S,5R)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-propan-2-ylmorpholine
CID 134953438
tributyl-[(2S,4R)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]stannane
CID 11467439
1-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydropyridin-3-one
CID 90424128
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(3R)-4-(4-methylphenyl)sulfonyl-3-phenylmorpholine
CID 102484859
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-thiazolidine
CID 86224665
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one?
The IUPAC name of (5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one (CID 11825141) is (5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one.
What is the SMILES notation for (5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one?
The canonical SMILES for (5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one is Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)CO[C@H]2[C@@H]2CC=CC2=O)cc1.
What is the InChIKey of (5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one?
The InChIKey is RAALLJMKHXMSGA-SBHAEUEKSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-15-10-12-17(13-11-15)27(24,25)22-19(16-6-3-2-4-7-16)14-26-21(22)18-8-5-9-20(18)23/h2-7,9-13,18-19,21H,8,14H2,1H3/t18-,19-,21+/m1/s1.
What are the key properties of (5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one?
(5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one has a molecular weight of 383.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one is sourced from PubChem (CID 11825141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).