(4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole

C25H31NO3S — CID 11304838

IUPAC(4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC([C@@H]2CCC[C@H](S(=O)(=O)c3ccccc3)[C@H]2c2ccccc2)=N1
InChIInChI=1S/C25H31NO3S/c1-25(2,3)22-17-29-24(26-22)20-15-10-16-21(23(20)18-11-6-4-7-12-18)30(27,28)19-13-8-5-9-14-19/h4-9,11-14,20-23H,10,15-17H2,1-3H3/t20-,21+,22-,23+/m1/s1
InChIKeyTUARHTHJTPAHQE-ACESQOTJSA-N
MW425.59 g/mol
LogP5.26
Rot. Bonds4

About (4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole

(4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole (PubChem CID 11304838) has the molecular formula C25H31NO3S and a molecular weight of 425.59 g/mol. Its IUPAC name is (4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
PubChem CID11304838
Molecular FormulaC25H31NO3S
Molecular Weight425.59 g/mol
Exact Mass425.20
IUPAC Name(4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC([C@@H]2CCC[C@H](S(=O)(=O)c3ccccc3)[C@H]2c2ccccc2)=N1
InChIInChI=1S/C25H31NO3S/c1-25(2,3)22-17-29-24(26-22)20-15-10-16-21(23(20)18-11-6-4-7-12-18)30(27,28)19-13-8-5-9-14-19/h4-9,11-14,20-23H,10,15-17H2,1-3H3/t20-,21+,22-,23+/m1/s1
InChIKeyTUARHTHJTPAHQE-ACESQOTJSA-N
XLogP5.26
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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)-4-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole
CID 10935912
(4S)-4-benzyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole
CID 10936328
(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
(4S)-2-[(2S,3S)-3-(benzenesulfonyl)-2-(2-methylpropyl)hexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 102304120
3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-phenylcyclohexane-1-carbonitrile
CID 102304127
3-(benzenesulfonyl)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methylidene-2-phenylcyclopentane-1-carbonitrile
CID 102304128
(4S)-4-benzyl-2-[(4-methylphenyl)sulfinylmethyl]-4,5-dihydro-1,3-oxazole
CID 102378073

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole (CID 11304838) is (4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole is CC(C)(C)[C@H]1COC([C@@H]2CCC[C@H](S(=O)(=O)c3ccccc3)[C@H]2c2ccccc2)=N1.
What is the InChIKey of (4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The InChIKey is TUARHTHJTPAHQE-ACESQOTJSA-N. The full InChI is InChI=1S/C25H31NO3S/c1-25(2,3)22-17-29-24(26-22)20-15-10-16-21(23(20)18-11-6-4-7-12-18)30(27,28)19-13-8-5-9-14-19/h4-9,11-14,20-23H,10,15-17H2,1-3H3/t20-,21+,22-,23+/m1/s1.
What are the key properties of (4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
(4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole has a molecular weight of 425.59 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11304838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).