(2S,5R)-2-[(1S)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine

C25H32N2O4S — CID 10434217

IUPAC(2S,5R)-2-[(1S)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine
SMILESCCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1[C@@H](CS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H32N2O4S/c1-5-30-24-22(18(3)4)26-25(31-6-2)23(27-24)21(19-13-9-7-10-14-19)17-32(28,29)20-15-11-8-12-16-20/h7-16,18,21-23H,5-6,17H2,1-4H3/t21-,22+,23-/m0/s1
InChIKeyKZXKQWZMUYRVRV-ZRBLBEILSA-N
MW456.61 g/mol
LogP4.52
Rot. Bonds8

About (2S,5R)-2-[(1S)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine

(2S,5R)-2-[(1S)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine (PubChem CID 10434217) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is (2S,5R)-2-[(1S)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine.

Molecular Properties

Compound Name(2S,5R)-2-[(1S)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine
PubChem CID10434217
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC Name(2S,5R)-2-[(1S)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine
SMILESCCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1[C@@H](CS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H32N2O4S/c1-5-30-24-22(18(3)4)26-25(31-6-2)23(27-24)21(19-13-9-7-10-14-19)17-32(28,29)20-15-11-8-12-16-20/h7-16,18,21-23H,5-6,17H2,1-4H3/t21-,22+,23-/m0/s1
InChIKeyKZXKQWZMUYRVRV-ZRBLBEILSA-N
XLogP4.52
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
CID 68176900
(4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 11304838
(2S,5R)-3,6-diethoxy-5-[3-[4-(3-ethylphenyl)sulfanyl-2-methylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
CID 68348607
(2S,5R)-3,6-diethoxy-5-[2-[4-(3-ethylphenyl)sulfanyl-2-methylphenyl]ethyl]-5-methyl-2-propan-2-yl-2H-pyrazine
CID 68348610
2-benzyl-4-cyclohex-3-en-1-yl-4-(4-methylsulfonylphenyl)-5H-1,3-oxazole
CID 139808263
[4-[(3,6-Diethoxy-2,5-dihydropyrazin-2-yl)methyl]phenyl]-dimethyl-[3-(4-methylphenyl)propyl]-lambda4-sulfane;ethane;propane
CID 142013264
(2S,5R)-2-[(1R)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine
CID 9981494
(4S)-4-benzyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 10903968
(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-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 10957532
(4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 11056095

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(1S)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The IUPAC name of (2S,5R)-2-[(1S)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine (CID 10434217) is (2S,5R)-2-[(1S)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine.
What is the SMILES notation for (2S,5R)-2-[(1S)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The canonical SMILES for (2S,5R)-2-[(1S)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine is CCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1[C@@H](CS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,5R)-2-[(1S)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The InChIKey is KZXKQWZMUYRVRV-ZRBLBEILSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-5-30-24-22(18(3)4)26-25(31-6-2)23(27-24)21(19-13-9-7-10-14-19)17-32(28,29)20-15-11-8-12-16-20/h7-16,18,21-23H,5-6,17H2,1-4H3/t21-,22+,23-/m0/s1.
What are the key properties of (2S,5R)-2-[(1S)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine?
(2S,5R)-2-[(1S)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine has a molecular weight of 456.61 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[(1S)-2-(benzenesulfonyl)-1-phenylethyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine is sourced from PubChem (CID 10434217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).