N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropanesulfonamide

C33H46Cl2N2O4SSi — CID 58573668

IUPACN-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropanesulfonamide
SMILESC=CC[C@@]1(COCC[Si](C)(C)C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CNS(=O)(=O)C2CC2)C1=O
InChIInChI=1S/C33H46Cl2N2O4SSi/c1-6-17-33(23-41-18-19-43(3,4)5)21-30(25-9-8-10-27(35)20-25)31(24-11-13-26(34)14-12-24)37(32(33)38)28(7-2)22-36-42(39,40)29-15-16-29/h6,8-14,20,28-31,36H,1,7,15-19,21-23H2,2-5H3/t28-,30+,31+,33-/m0/s1
InChIKeyPVDLNXSIJNJWEK-VVHQHVLRSA-N
MW665.80 g/mol
LogP7.83
Rot. Bonds15

About N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropanesulfonamide

N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropanesulfonamide (PubChem CID 58573668) has the molecular formula C33H46Cl2N2O4SSi and a molecular weight of 665.80 g/mol. Its IUPAC name is N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropanesulfonamide
PubChem CID58573668
Molecular FormulaC33H46Cl2N2O4SSi
Molecular Weight665.80 g/mol
Exact Mass664.23
IUPAC NameN-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropanesulfonamide
SMILESC=CC[C@@]1(COCC[Si](C)(C)C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CNS(=O)(=O)C2CC2)C1=O
InChIInChI=1S/C33H46Cl2N2O4SSi/c1-6-17-33(23-41-18-19-43(3,4)5)21-30(25-9-8-10-27(35)20-25)31(24-11-13-26(34)14-12-24)37(32(33)38)28(7-2)22-36-42(39,40)29-15-16-29/h6,8-14,20,28-31,36H,1,7,15-19,21-23H2,2-5H3/t28-,30+,31+,33-/m0/s1
InChIKeyPVDLNXSIJNJWEK-VVHQHVLRSA-N
XLogP7.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-2-one
CID 58573707
1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropane-1-sulfonamide
CID 140573105
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-hydroxybutan-2-yl]-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-2-one
CID 89481609
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one
CID 76834614
[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate
CID 76834557
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
N-[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-(2-oxoethyl)piperidin-1-yl]-2-cyclopropylethyl]cyclopropanesulfonamide
CID 88546702
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane
CID 159506726
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylsulfonylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573255
(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-(methylamino)butan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 58573779
(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-prop-2-enylpiperidin-2-one
CID 58573529
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one
CID 123826317

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropanesulfonamide?
The IUPAC name of N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropanesulfonamide (CID 58573668) is N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropanesulfonamide?
The canonical SMILES for N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropanesulfonamide is C=CC[C@@]1(COCC[Si](C)(C)C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CNS(=O)(=O)C2CC2)C1=O.
What is the InChIKey of N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropanesulfonamide?
The InChIKey is PVDLNXSIJNJWEK-VVHQHVLRSA-N. The full InChI is InChI=1S/C33H46Cl2N2O4SSi/c1-6-17-33(23-41-18-19-43(3,4)5)21-30(25-9-8-10-27(35)20-25)31(24-11-13-26(34)14-12-24)37(32(33)38)28(7-2)22-36-42(39,40)29-15-16-29/h6,8-14,20,28-31,36H,1,7,15-19,21-23H2,2-5H3/t28-,30+,31+,33-/m0/s1.
What are the key properties of N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropanesulfonamide?
N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropanesulfonamide has a molecular weight of 665.80 g/mol, XLogP of 7.83, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropanesulfonamide is sourced from PubChem (CID 58573668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).