[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'}

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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).