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

C30H38Cl2N2O6S2 — CID 76834557

IUPAC[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate
SMILESC=CCC1(COS(C)(=O)=O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)CN(C)S(=O)(=O)C2CC2)C1=O
InChIInChI=1S/C30H38Cl2N2O6S2/c1-5-16-30(20-40-41(4,36)37)18-27(22-8-7-9-24(32)17-22)28(21-10-12-23(31)13-11-21)34(29(30)35)25(6-2)19-33(3)42(38,39)26-14-15-26/h5,7-13,17,25-28H,1,6,14-16,18-20H2,2-4H3
InChIKeyCMMRYAUCBLCTHD-UHFFFAOYSA-N
MW657.68 g/mol
LogP5.79
Rot. Bonds13

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

[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate (PubChem CID 76834557) has the molecular formula C30H38Cl2N2O6S2 and a molecular weight of 657.68 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate
PubChem CID76834557
Molecular FormulaC30H38Cl2N2O6S2
Molecular Weight657.68 g/mol
Exact Mass656.15
IUPAC Name[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate
SMILESC=CCC1(COS(C)(=O)=O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)CN(C)S(=O)(=O)C2CC2)C1=O
InChIInChI=1S/C30H38Cl2N2O6S2/c1-5-16-30(20-40-41(4,36)37)18-27(22-8-7-9-24(32)17-22)28(21-10-12-23(31)13-11-21)34(29(30)35)25(6-2)19-33(3)42(38,39)26-14-15-26/h5,7-13,17,25-28H,1,6,14-16,18-20H2,2-4H3
InChIKeyCMMRYAUCBLCTHD-UHFFFAOYSA-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 [5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(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
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-pentan-3-yl-3-prop-2-enylpiperidin-2-one
CID 76834614
methyl 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetate
CID 58573948
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
N-[2-[(2S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-6-oxopiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide
CID 163821619
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,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-(2-hydroxyethyl)acetamide
CID 67999887
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one
CID 123826317
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
(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

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate?
The IUPAC name of [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) is [5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate is C=CCC1(COS(C)(=O)=O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)CN(C)S(=O)(=O)C2CC2)C1=O.
What is the InChIKey of [5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate?
The InChIKey is CMMRYAUCBLCTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N2O6S2/c1-5-16-30(20-40-41(4,36)37)18-27(22-8-7-9-24(32)17-22)28(21-10-12-23(31)13-11-21)34(29(30)35)25(6-2)19-33(3)42(38,39)26-14-15-26/h5,7-13,17,25-28H,1,6,14-16,18-20H2,2-4H3.
What are the key properties of [5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate?
[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[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 [5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxo-3-prop-2-enylpiperidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 76834557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).