(4S)-3-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-4-phenyl-1,3-oxazolidin-2-one

C28H23NO4S — CID 102052906

IUPAC(4S)-3-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)CC#Cc2ccccc2C#CCN2C(=O)OC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C28H23NO4S/c1-22-15-17-26(18-16-22)34(31,32)20-8-14-24-10-6-5-9-23(24)13-7-19-29-27(21-33-28(29)30)25-11-3-2-4-12-25/h2-6,9-12,15-18,27H,19-21H2,1H3/t27-/m1/s1
InChIKeyIDSIZQGABTWLRL-HHHXNRCGSA-N
MW469.56 g/mol
LogP4.37
Rot. Bonds4

About (4S)-3-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 102052906) has the molecular formula C28H23NO4S and a molecular weight of 469.56 g/mol. Its IUPAC name is (4S)-3-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID102052906
Molecular FormulaC28H23NO4S
Molecular Weight469.56 g/mol
Exact Mass469.13
IUPAC Name(4S)-3-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)CC#Cc2ccccc2C#CCN2C(=O)OC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C28H23NO4S/c1-22-15-17-26(18-16-22)34(31,32)20-8-14-24-10-6-5-9-23(24)13-7-19-29-27(21-33-28(29)30)25-11-3-2-4-12-25/h2-6,9-12,15-18,27H,19-21H2,1H3/t27-/m1/s1
InChIKeyIDSIZQGABTWLRL-HHHXNRCGSA-N
XLogP4.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-4-phenyl-1,3-oxazolidin-2-one (CID 102052906) is (4S)-3-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-4-phenyl-1,3-oxazolidin-2-one is Cc1ccc(S(=O)(=O)CC#Cc2ccccc2C#CCN2C(=O)OC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (4S)-3-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is IDSIZQGABTWLRL-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H23NO4S/c1-22-15-17-26(18-16-22)34(31,32)20-8-14-24-10-6-5-9-23(24)13-7-19-29-27(21-33-28(29)30)25-11-3-2-4-12-25/h2-6,9-12,15-18,27H,19-21H2,1H3/t27-/m1/s1.
What are the key properties of (4S)-3-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 469.56 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102052906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).