methyl 2-(benzenesulfonamido)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,3,3-trifluoropropanoate

C20H24F3NO4S — CID 3603680

IUPACmethyl 2-(benzenesulfonamido)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(CC1=CCC2CC1C2(C)C)(NS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H24F3NO4S/c1-18(2)14-10-9-13(16(18)11-14)12-19(17(25)28-3,20(21,22)23)24-29(26,27)15-7-5-4-6-8-15/h4-9,14,16,24H,10-12H2,1-3H3
InChIKeyKRNSZNGJVDXPDI-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.82
Rot. Bonds6

About methyl 2-(benzenesulfonamido)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,3,3-trifluoropropanoate

methyl 2-(benzenesulfonamido)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,3,3-trifluoropropanoate (PubChem CID 3603680) has the molecular formula C20H24F3NO4S and a molecular weight of 431.48 g/mol. Its IUPAC name is methyl 2-(benzenesulfonamido)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonamido)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,3,3-trifluoropropanoate
PubChem CID3603680
Molecular FormulaC20H24F3NO4S
Molecular Weight431.48 g/mol
Exact Mass431.14
IUPAC Namemethyl 2-(benzenesulfonamido)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(CC1=CCC2CC1C2(C)C)(NS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H24F3NO4S/c1-18(2)14-10-9-13(16(18)11-14)12-19(17(25)28-3,20(21,22)23)24-29(26,27)15-7-5-4-6-8-15/h4-9,14,16,24H,10-12H2,1-3H3
InChIKeyKRNSZNGJVDXPDI-UHFFFAOYSA-N
XLogP3.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonamido)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-(benzenesulfonamido)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,3,3-trifluoropropanoate (CID 3603680) is methyl 2-(benzenesulfonamido)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-(benzenesulfonamido)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-(benzenesulfonamido)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,3,3-trifluoropropanoate is COC(=O)C(CC1=CCC2CC1C2(C)C)(NS(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 2-(benzenesulfonamido)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,3,3-trifluoropropanoate?
The InChIKey is KRNSZNGJVDXPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO4S/c1-18(2)14-10-9-13(16(18)11-14)12-19(17(25)28-3,20(21,22)23)24-29(26,27)15-7-5-4-6-8-15/h4-9,14,16,24H,10-12H2,1-3H3.
What are the key properties of methyl 2-(benzenesulfonamido)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,3,3-trifluoropropanoate?
methyl 2-(benzenesulfonamido)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,3,3-trifluoropropanoate has a molecular weight of 431.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonamido)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 3603680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).