N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide

C54H64Cl4N4O8S2 — CID 161338764

IUPACN-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide
SMILESC=CC[C@@H]1O[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@@H](CC)CN(C)S(=O)(=O)C2CC2)C1=O.C=CC[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CN(C)S(=O)(=O)C2CC2)C1=O
InChIInChI=1S/2C27H32Cl2N2O4S/c2*1-4-7-24-27(32)31(22(5-2)17-30(3)36(33,34)23-14-15-23)25(18-10-12-20(28)13-11-18)26(35-24)19-8-6-9-21(29)16-19/h2*4,6,8-13,16,22-26H,1,5,7,14-15,17H2,2-3H3/t22-,24+,25+,26+;22-,24-,25?,26+/m00/s1
InChIKeyVMJUIRSCBRDIJU-PSHIXAIUSA-N
MW1103.07 g/mol
LogP11.56
Rot. Bonds20

About N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide

N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide (PubChem CID 161338764) has the molecular formula C54H64Cl4N4O8S2 and a molecular weight of 1103.07 g/mol. Its IUPAC name is N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide
PubChem CID161338764
Molecular FormulaC54H64Cl4N4O8S2
Molecular Weight1103.07 g/mol
Exact Mass1100.29
IUPAC NameN-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide
SMILESC=CC[C@@H]1O[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@@H](CC)CN(C)S(=O)(=O)C2CC2)C1=O.C=CC[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CN(C)S(=O)(=O)C2CC2)C1=O
InChIInChI=1S/2C27H32Cl2N2O4S/c2*1-4-7-24-27(32)31(22(5-2)17-30(3)36(33,34)23-14-15-23)25(18-10-12-20(28)13-11-18)26(35-24)19-8-6-9-21(29)16-19/h2*4,6,8-13,16,22-26H,1,5,7,14-15,17H2,2-3H3/t22-,24+,25+,26+;22-,24-,25?,26+/m00/s1
InChIKeyVMJUIRSCBRDIJU-PSHIXAIUSA-N
XLogP11.56
TPSA133.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.07
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide
CID 163558138
N-[2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
CID 90341765
(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one
CID 118632043
(2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one
CID 90347799
N-[2-[(2S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-6-oxopiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide
CID 163821619
N-[(2S)-2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide
CID 67998551
(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butanal
CID 89490994
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 90341781
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 162161517
2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 58573811
(2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one
CID 90341583
ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate
CID 90372155

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide?
The IUPAC name of N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide (CID 161338764) is N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide.
What is the SMILES notation for N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide?
The canonical SMILES for N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide is C=CC[C@@H]1O[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@@H](CC)CN(C)S(=O)(=O)C2CC2)C1=O.C=CC[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CN(C)S(=O)(=O)C2CC2)C1=O.
What is the InChIKey of N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide?
The InChIKey is VMJUIRSCBRDIJU-PSHIXAIUSA-N. The full InChI is InChI=1S/2C27H32Cl2N2O4S/c2*1-4-7-24-27(32)31(22(5-2)17-30(3)36(33,34)23-14-15-23)25(18-10-12-20(28)13-11-18)26(35-24)19-8-6-9-21(29)16-19/h2*4,6,8-13,16,22-26H,1,5,7,14-15,17H2,2-3H3/t22-,24+,25+,26+;22-,24-,25?,26+/m00/s1.
What are the key properties of N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide?
N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide has a molecular weight of 1103.07 g/mol, XLogP of 11.56, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide is sourced from PubChem (CID 161338764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).