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

C26H30N2O3S — CID 102304127

IUPAC3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-phenylcyclohexane-1-carbonitrile
SMILESCC(C)(C)[C@H]1COC(C2(C#N)CCCC(S(=O)(=O)c3ccccc3)C2c2ccccc2)=N1
InChIInChI=1S/C26H30N2O3S/c1-25(2,3)22-17-31-24(28-22)26(18-27)16-10-15-21(23(26)19-11-6-4-7-12-19)32(29,30)20-13-8-5-9-14-20/h4-9,11-14,21-23H,10,15-17H2,1-3H3/t21?,22-,23?,26?/m1/s1
InChIKeyMNIRCARYCWPMNT-BJHJJVIWSA-N
MW450.60 g/mol
LogP5.15
Rot. Bonds4

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

3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-phenylcyclohexane-1-carbonitrile (PubChem CID 102304127) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-phenylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-phenylcyclohexane-1-carbonitrile
PubChem CID102304127
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Name3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-phenylcyclohexane-1-carbonitrile
SMILESCC(C)(C)[C@H]1COC(C2(C#N)CCCC(S(=O)(=O)c3ccccc3)C2c2ccccc2)=N1
InChIInChI=1S/C26H30N2O3S/c1-25(2,3)22-17-31-24(28-22)26(18-27)16-10-15-21(23(26)19-11-6-4-7-12-19)32(29,30)20-13-8-5-9-14-20/h4-9,11-14,21-23H,10,15-17H2,1-3H3/t21?,22-,23?,26?/m1/s1
InChIKeyMNIRCARYCWPMNT-BJHJJVIWSA-N
XLogP5.15
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(2S,5R)-2-[(1R)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine
CID 9981494
(2S,5R)-2-[(1S)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine
CID 10434217
(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]-4-methylidene-2-phenylcyclopentane-1-carbonitrile
CID 102304128

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-phenylcyclohexane-1-carbonitrile?
The IUPAC name of 3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-phenylcyclohexane-1-carbonitrile (CID 102304127) is 3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-phenylcyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-phenylcyclohexane-1-carbonitrile?
The canonical SMILES for 3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-phenylcyclohexane-1-carbonitrile is CC(C)(C)[C@H]1COC(C2(C#N)CCCC(S(=O)(=O)c3ccccc3)C2c2ccccc2)=N1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-phenylcyclohexane-1-carbonitrile?
The InChIKey is MNIRCARYCWPMNT-BJHJJVIWSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-25(2,3)22-17-31-24(28-22)26(18-27)16-10-15-21(23(26)19-11-6-4-7-12-19)32(29,30)20-13-8-5-9-14-20/h4-9,11-14,21-23H,10,15-17H2,1-3H3/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]-2-phenylcyclohexane-1-carbonitrile?
3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-phenylcyclohexane-1-carbonitrile has a molecular weight of 450.60 g/mol, XLogP of 5.15, 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]-2-phenylcyclohexane-1-carbonitrile is sourced from PubChem (CID 102304127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).