N-[[4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]acetamide

C27H34Cl2N2O5S — CID 123287824

IUPACN-[[4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]acetamide
SMILESCCC(CS(=O)(=O)C(C)(C)C)N1C(=O)C(CNC(C)=O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C27H34Cl2N2O5S/c1-6-22(16-37(34,35)27(3,4)5)31-24(18-10-12-20(28)13-11-18)25(19-8-7-9-21(29)14-19)36-23(26(31)33)15-30-17(2)32/h7-14,22-25H,6,15-16H2,1-5H3,(H,30,32)
InChIKeyVXLFUGXWPRCTTL-UHFFFAOYSA-N
MW569.55 g/mol
LogP5.13
Rot. Bonds8

About N-[[4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]acetamide

N-[[4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]acetamide (PubChem CID 123287824) has the molecular formula C27H34Cl2N2O5S and a molecular weight of 569.55 g/mol. Its IUPAC name is N-[[4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]acetamide
PubChem CID123287824
Molecular FormulaC27H34Cl2N2O5S
Molecular Weight569.55 g/mol
Exact Mass568.16
IUPAC NameN-[[4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]acetamide
SMILESCCC(CS(=O)(=O)C(C)(C)C)N1C(=O)C(CNC(C)=O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C27H34Cl2N2O5S/c1-6-22(16-37(34,35)27(3,4)5)31-24(18-10-12-20(28)13-11-18)25(19-8-7-9-21(29)14-19)36-23(26(31)33)15-30-17(2)32/h7-14,22-25H,6,15-16H2,1-5H3,(H,30,32)
InChIKeyVXLFUGXWPRCTTL-UHFFFAOYSA-N
XLogP5.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid
CID 90341970
(2S,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2,3-dihydroxypropyl)morpholin-3-one
CID 90341934
(2R,5R,6R)-2-(aminomethyl)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one;2,2,2-trifluoroacetic acid
CID 90341566
2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 89490541
2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 157246805
2-[4-(1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetamide
CID 123703856
2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 89490573
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2,2-dimethylpropylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 89490796
methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate
CID 123747226
2-[(2R,5R,6R)-4-[(2S)-1-[(2S)-butan-2-yl]sulfonylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 89490857
(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one
CID 154688513
methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate
CID 123161026

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]acetamide?
The IUPAC name of N-[[4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]acetamide (CID 123287824) is N-[[4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]acetamide is CCC(CS(=O)(=O)C(C)(C)C)N1C(=O)C(CNC(C)=O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of N-[[4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]acetamide?
The InChIKey is VXLFUGXWPRCTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N2O5S/c1-6-22(16-37(34,35)27(3,4)5)31-24(18-10-12-20(28)13-11-18)25(19-8-7-9-21(29)14-19)36-23(26(31)33)15-30-17(2)32/h7-14,22-25H,6,15-16H2,1-5H3,(H,30,32).
What are the key properties of N-[[4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]acetamide?
N-[[4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]acetamide has a molecular weight of 569.55 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]acetamide is sourced from PubChem (CID 123287824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).