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

C23H37NO3S — CID 102304120

IUPAC(4S)-2-[(2S,3S)-3-(benzenesulfonyl)-2-(2-methylpropyl)hexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCCC[C@@H]([C@H](CC1=N[C@@H](C(C)(C)C)CO1)CC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H37NO3S/c1-7-11-20(28(25,26)19-12-9-8-10-13-19)18(14-17(2)3)15-22-24-21(16-27-22)23(4,5)6/h8-10,12-13,17-18,20-21H,7,11,14-16H2,1-6H3/t18-,20-,21+/m0/s1
InChIKeyCSZABNJODVHLDP-SESVDKBCSA-N
MW407.62 g/mol
LogP5.52
Rot. Bonds9

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

(4S)-2-[(2S,3S)-3-(benzenesulfonyl)-2-(2-methylpropyl)hexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole (PubChem CID 102304120) has the molecular formula C23H37NO3S and a molecular weight of 407.62 g/mol. Its IUPAC name is (4S)-2-[(2S,3S)-3-(benzenesulfonyl)-2-(2-methylpropyl)hexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[(2S,3S)-3-(benzenesulfonyl)-2-(2-methylpropyl)hexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
PubChem CID102304120
Molecular FormulaC23H37NO3S
Molecular Weight407.62 g/mol
Exact Mass407.25
IUPAC Name(4S)-2-[(2S,3S)-3-(benzenesulfonyl)-2-(2-methylpropyl)hexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCCC[C@@H]([C@H](CC1=N[C@@H](C(C)(C)C)CO1)CC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H37NO3S/c1-7-11-20(28(25,26)19-12-9-8-10-13-19)18(14-17(2)3)15-22-24-21(16-27-22)23(4,5)6/h8-10,12-13,17-18,20-21H,7,11,14-16H2,1-6H3/t18-,20-,21+/m0/s1
InChIKeyCSZABNJODVHLDP-SESVDKBCSA-N
XLogP5.52
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.62
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 11022278
(4S)-4-tert-butyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole
CID 11097908
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)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole
CID 11822492
(4S)-2-[(2R,3S)-3-(benzenesulfonyl)-2-phenylhexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 12079307
(4S)-4-tert-butyl-2-[(4-methylphenyl)sulfinylmethyl]-4,5-dihydro-1,3-oxazole
CID 102378071

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2S,3S)-3-(benzenesulfonyl)-2-(2-methylpropyl)hexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[(2S,3S)-3-(benzenesulfonyl)-2-(2-methylpropyl)hexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole (CID 102304120) is (4S)-2-[(2S,3S)-3-(benzenesulfonyl)-2-(2-methylpropyl)hexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[(2S,3S)-3-(benzenesulfonyl)-2-(2-methylpropyl)hexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[(2S,3S)-3-(benzenesulfonyl)-2-(2-methylpropyl)hexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole is CCC[C@@H]([C@H](CC1=N[C@@H](C(C)(C)C)CO1)CC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (4S)-2-[(2S,3S)-3-(benzenesulfonyl)-2-(2-methylpropyl)hexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The InChIKey is CSZABNJODVHLDP-SESVDKBCSA-N. The full InChI is InChI=1S/C23H37NO3S/c1-7-11-20(28(25,26)19-12-9-8-10-13-19)18(14-17(2)3)15-22-24-21(16-27-22)23(4,5)6/h8-10,12-13,17-18,20-21H,7,11,14-16H2,1-6H3/t18-,20-,21+/m0/s1.
What are the key properties of (4S)-2-[(2S,3S)-3-(benzenesulfonyl)-2-(2-methylpropyl)hexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
(4S)-2-[(2S,3S)-3-(benzenesulfonyl)-2-(2-methylpropyl)hexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole has a molecular weight of 407.62 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(2S,3S)-3-(benzenesulfonyl)-2-(2-methylpropyl)hexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 102304120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).