N-[(2S)-2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-[(3-methoxyphenyl)methyl]methanesulfonamide

C35H40Cl2N2O4S — CID 121336937

IUPACN-[(2S)-2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-[(3-methoxyphenyl)methyl]methanesulfonamide
SMILESC=CC[C@@]1(C)CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(Cc2cccc(OC)c2)S(C)(=O)=O)C2CC2)C1=O
InChIInChI=1S/C35H40Cl2N2O4S/c1-5-18-35(2)21-31(27-9-7-10-29(37)20-27)33(26-14-16-28(36)17-15-26)39(34(35)40)32(25-12-13-25)23-38(44(4,41)42)22-24-8-6-11-30(19-24)43-3/h5-11,14-17,19-20,25,31-33H,1,12-13,18,21-23H2,2-4H3/t31?,32-,33-,35+/m1/s1
InChIKeyWJCAIDDKITWDIF-NXJNWXSISA-N
MW655.69 g/mol
LogP7.88
Rot. Bonds12

About N-[(2S)-2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-[(3-methoxyphenyl)methyl]methanesulfonamide

N-[(2S)-2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-[(3-methoxyphenyl)methyl]methanesulfonamide (PubChem CID 121336937) has the molecular formula C35H40Cl2N2O4S and a molecular weight of 655.69 g/mol. Its IUPAC name is N-[(2S)-2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-[(3-methoxyphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-[(3-methoxyphenyl)methyl]methanesulfonamide
PubChem CID121336937
Molecular FormulaC35H40Cl2N2O4S
Molecular Weight655.69 g/mol
Exact Mass654.21
IUPAC NameN-[(2S)-2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-[(3-methoxyphenyl)methyl]methanesulfonamide
SMILESC=CC[C@@]1(C)CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(Cc2cccc(OC)c2)S(C)(=O)=O)C2CC2)C1=O
InChIInChI=1S/C35H40Cl2N2O4S/c1-5-18-35(2)21-31(27-9-7-10-29(37)20-27)33(26-14-16-28(36)17-15-26)39(34(35)40)32(25-12-13-25)23-38(44(4,41)42)22-24-8-6-11-30(19-24)43-3/h5-11,14-17,19-20,25,31-33H,1,12-13,18,21-23H2,2-4H3/t31?,32-,33-,35+/m1/s1
InChIKeyWJCAIDDKITWDIF-NXJNWXSISA-N
XLogP7.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.69
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-ethylmethanesulfonamide
CID 67999420
N-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-methylcyclopropanesulfonamide
CID 67999585
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylamino)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 77384498
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-3-prop-2-enylpiperidine
CID 129153675
1-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-methylcyclopropane-1-sulfonamide
CID 140573103
N-[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]propane-2-sulfonamide
CID 76834468
(3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 58573156
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 129153598
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfonyl(thiophen-2-ylmethyl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67998751
(2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde
CID 154430540
(3R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(3-methoxyphenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine
CID 170188507
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67999556

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-[(3-methoxyphenyl)methyl]methanesulfonamide?
The IUPAC name of N-[(2S)-2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-[(3-methoxyphenyl)methyl]methanesulfonamide (CID 121336937) is N-[(2S)-2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-[(3-methoxyphenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[(2S)-2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-[(3-methoxyphenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[(2S)-2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-[(3-methoxyphenyl)methyl]methanesulfonamide is C=CC[C@@]1(C)CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(Cc2cccc(OC)c2)S(C)(=O)=O)C2CC2)C1=O.
What is the InChIKey of N-[(2S)-2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-[(3-methoxyphenyl)methyl]methanesulfonamide?
The InChIKey is WJCAIDDKITWDIF-NXJNWXSISA-N. The full InChI is InChI=1S/C35H40Cl2N2O4S/c1-5-18-35(2)21-31(27-9-7-10-29(37)20-27)33(26-14-16-28(36)17-15-26)39(34(35)40)32(25-12-13-25)23-38(44(4,41)42)22-24-8-6-11-30(19-24)43-3/h5-11,14-17,19-20,25,31-33H,1,12-13,18,21-23H2,2-4H3/t31?,32-,33-,35+/m1/s1.
What are the key properties of N-[(2S)-2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-[(3-methoxyphenyl)methyl]methanesulfonamide?
N-[(2S)-2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-[(3-methoxyphenyl)methyl]methanesulfonamide has a molecular weight of 655.69 g/mol, XLogP of 7.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-[(3-methoxyphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 121336937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).