(5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one

C25H31Cl2NO4S — CID 89478704

IUPAC(5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one
SMILESCC[C@@H]([C@H](C)S(=O)(=O)C(C)(C)C)N1C(=O)CO[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H31Cl2NO4S/c1-6-21(16(2)33(30,31)25(3,4)5)28-22(29)15-32-24(18-8-7-9-20(27)14-18)23(28)17-10-12-19(26)13-11-17/h7-14,16,21,23-24H,6,15H2,1-5H3/t16-,21-,23+,24+/m0/s1
InChIKeyVGPVNPBBZPRYRO-LIUBOXQOSA-N
MW512.50 g/mol
LogP6.01
Rot. Bonds6

About (5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one

(5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one (PubChem CID 89478704) has the molecular formula C25H31Cl2NO4S and a molecular weight of 512.50 g/mol. Its IUPAC name is (5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one.

Molecular Properties

Compound Name(5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one
PubChem CID89478704
Molecular FormulaC25H31Cl2NO4S
Molecular Weight512.50 g/mol
Exact Mass511.14
IUPAC Name(5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one
SMILESCC[C@@H]([C@H](C)S(=O)(=O)C(C)(C)C)N1C(=O)CO[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H31Cl2NO4S/c1-6-21(16(2)33(30,31)25(3,4)5)28-22(29)15-32-24(18-8-7-9-20(27)14-18)23(28)17-10-12-19(26)13-11-17/h7-14,16,21,23-24H,6,15H2,1-5H3/t16-,21-,23+,24+/m0/s1
InChIKeyVGPVNPBBZPRYRO-LIUBOXQOSA-N
XLogP6.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.50
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-sulfanylpentan-3-yl)morpholin-3-one
CID 123959428
6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxy-3-methylbutan-2-yl)morpholin-3-one
CID 123183230
(6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]morpholin-3-one
CID 90347752
(5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxy-3-methylbutan-2-yl)morpholin-3-one
CID 89490757
(5R,6R)-4-(1-tert-butylsulfanyl-3-methylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one
CID 90341711
2-[(2S,5R,6R)-4-[(2R,3R)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-4-[(2R,3R)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2S,5R,6R)-4-[(2S,3R)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-4-[(2S,3R)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;methane
CID 159583967
6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-hydroxypentan-2-yl)morpholin-3-one
CID 123534629
(6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-hydroxypentan-2-yl]morpholin-3-one
CID 90347762
[(2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylethyl] methanesulfonate
CID 89490596
ethyl (2S)-2-[(2R,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]butanoate
CID 90347823
ethyl (2S)-2-[(2S,3R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]pentanoate
CID 154317202
ethyl (2R)-2-[(2R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate;ethyl (2S)-2-[(2R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 162193875

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one?
The IUPAC name of (5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one (CID 89478704) is (5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one.
What is the SMILES notation for (5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one?
The canonical SMILES for (5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one is CC[C@@H]([C@H](C)S(=O)(=O)C(C)(C)C)N1C(=O)CO[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one?
The InChIKey is VGPVNPBBZPRYRO-LIUBOXQOSA-N. The full InChI is InChI=1S/C25H31Cl2NO4S/c1-6-21(16(2)33(30,31)25(3,4)5)28-22(29)15-32-24(18-8-7-9-20(27)14-18)23(28)17-10-12-19(26)13-11-17/h7-14,16,21,23-24H,6,15H2,1-5H3/t16-,21-,23+,24+/m0/s1.
What are the key properties of (5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one?
(5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one has a molecular weight of 512.50 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-4-[(2S,3S)-2-tert-butylsulfonylpentan-3-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one is sourced from PubChem (CID 89478704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).