3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methylidene-2-phenylcyclopentane-1-carbonitrile

C26H28N2O3S — CID 102304128

IUPAC3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methylidene-2-phenylcyclopentane-1-carbonitrile
SMILESC=C1CC(C#N)(C2=N[C@@H](C(C)(C)C)CO2)C(c2ccccc2)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28N2O3S/c1-18-15-26(17-27,24-28-21(16-31-24)25(2,3)4)22(19-11-7-5-8-12-19)23(18)32(29,30)20-13-9-6-10-14-20/h5-14,21-23H,1,15-16H2,2-4H3/t21-,22?,23?,26?/m1/s1
InChIKeyLQTHFAIKDHVSJQ-JTMPLMMJSA-N
MW448.59 g/mol
LogP4.93
Rot. Bonds4

About 3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methylidene-2-phenylcyclopentane-1-carbonitrile

3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methylidene-2-phenylcyclopentane-1-carbonitrile (PubChem CID 102304128) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methylidene-2-phenylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methylidene-2-phenylcyclopentane-1-carbonitrile
PubChem CID102304128
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methylidene-2-phenylcyclopentane-1-carbonitrile
SMILESC=C1CC(C#N)(C2=N[C@@H](C(C)(C)C)CO2)C(c2ccccc2)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28N2O3S/c1-18-15-26(17-27,24-28-21(16-31-24)25(2,3)4)22(19-11-7-5-8-12-19)23(18)32(29,30)20-13-9-6-10-14-20/h5-14,21-23H,1,15-16H2,2-4H3/t21-,22?,23?,26?/m1/s1
InChIKeyLQTHFAIKDHVSJQ-JTMPLMMJSA-N
XLogP4.93
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 11304838
CID 11250296
CID 11250296
(4S)-2-[(1S,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 11384753
(4S)-2-[(2R,3S)-3-(benzenesulfonyl)-2-phenylhexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 12079307
3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-phenylcyclohexane-1-carbonitrile
CID 102304127

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methylidene-2-phenylcyclopentane-1-carbonitrile?
The IUPAC name of 3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methylidene-2-phenylcyclopentane-1-carbonitrile (CID 102304128) is 3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methylidene-2-phenylcyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methylidene-2-phenylcyclopentane-1-carbonitrile?
The canonical SMILES for 3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methylidene-2-phenylcyclopentane-1-carbonitrile is C=C1CC(C#N)(C2=N[C@@H](C(C)(C)C)CO2)C(c2ccccc2)C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methylidene-2-phenylcyclopentane-1-carbonitrile?
The InChIKey is LQTHFAIKDHVSJQ-JTMPLMMJSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-18-15-26(17-27,24-28-21(16-31-24)25(2,3)4)22(19-11-7-5-8-12-19)23(18)32(29,30)20-13-9-6-10-14-20/h5-14,21-23H,1,15-16H2,2-4H3/t21-,22?,23?,26?/m1/s1.
What are the key properties of 3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methylidene-2-phenylcyclopentane-1-carbonitrile?
3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methylidene-2-phenylcyclopentane-1-carbonitrile has a molecular weight of 448.59 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methylidene-2-phenylcyclopentane-1-carbonitrile is sourced from PubChem (CID 102304128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).