[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate

C30H38Cl2N2O6S2 — CID 89482015

IUPAC[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate
SMILESC=CC[C@@]1(COS(C)(=O)=O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](C)CCN(C)S(=O)(=O)C2CC2)C1=O
InChIInChI=1S/C30H38Cl2N2O6S2/c1-5-16-30(20-40-41(4,36)37)19-27(23-7-6-8-25(32)18-23)28(22-9-11-24(31)12-10-22)34(29(30)35)21(2)15-17-33(3)42(38,39)26-13-14-26/h5-12,18,21,26-28H,1,13-17,19-20H2,2-4H3/t21-,27+,28+,30-/m0/s1
InChIKeyMTJAMTZLVNVCGW-XXEDNTKWSA-N
MW657.68 g/mol
LogP5.79
Rot. Bonds13

About [(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate

[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate (PubChem CID 89482015) has the molecular formula C30H38Cl2N2O6S2 and a molecular weight of 657.68 g/mol. Its IUPAC name is [(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate
PubChem CID89482015
Molecular FormulaC30H38Cl2N2O6S2
Molecular Weight657.68 g/mol
Exact Mass656.15
IUPAC Name[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate
SMILESC=CC[C@@]1(COS(C)(=O)=O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](C)CCN(C)S(=O)(=O)C2CC2)C1=O
InChIInChI=1S/C30H38Cl2N2O6S2/c1-5-16-30(20-40-41(4,36)37)19-27(23-7-6-8-25(32)18-23)28(22-9-11-24(31)12-10-22)34(29(30)35)21(2)15-17-33(3)42(38,39)26-13-14-26/h5-12,18,21,26-28H,1,13-17,19-20H2,2-4H3/t21-,27+,28+,30-/m0/s1
InChIKeyMTJAMTZLVNVCGW-XXEDNTKWSA-N
XLogP5.79
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.68
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate with MolForge

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Related Compounds

[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-[(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
(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
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
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid
CID 148986844
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one
CID 123826317
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-ethyl-3-prop-2-enylpiperidin-2-one
CID 58573559
1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]cyclobutane-1-sulfonamide
CID 140573134
N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide
CID 163558138
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 123467449

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate (CID 89482015) is [(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate is C=CC[C@@]1(COS(C)(=O)=O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](C)CCN(C)S(=O)(=O)C2CC2)C1=O.
What is the InChIKey of [(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate?
The InChIKey is MTJAMTZLVNVCGW-XXEDNTKWSA-N. The full InChI is InChI=1S/C30H38Cl2N2O6S2/c1-5-16-30(20-40-41(4,36)37)19-27(23-7-6-8-25(32)18-23)28(22-9-11-24(31)12-10-22)34(29(30)35)21(2)15-17-33(3)42(38,39)26-13-14-26/h5-12,18,21,26-28H,1,13-17,19-20H2,2-4H3/t21-,27+,28+,30-/m0/s1.
What are the key properties of [(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate?
[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate has a molecular weight of 657.68 g/mol, XLogP of 5.79, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 89482015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).