methyl 2-(benzenesulfonamido)-2-(cyclohexen-1-ylmethyl)-3,3,3-trifluoropropanoate

C17H20F3NO4S — CID 15522005

IUPACmethyl 2-(benzenesulfonamido)-2-(cyclohexen-1-ylmethyl)-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(CC1=CCCCC1)(NS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H20F3NO4S/c1-25-15(22)16(17(18,19)20,12-13-8-4-2-5-9-13)21-26(23,24)14-10-6-3-7-11-14/h3,6-8,10-11,21H,2,4-5,9,12H2,1H3
InChIKeySSPVRLAFVWCBPZ-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.33
Rot. Bonds6

About methyl 2-(benzenesulfonamido)-2-(cyclohexen-1-ylmethyl)-3,3,3-trifluoropropanoate

methyl 2-(benzenesulfonamido)-2-(cyclohexen-1-ylmethyl)-3,3,3-trifluoropropanoate (PubChem CID 15522005) has the molecular formula C17H20F3NO4S and a molecular weight of 391.41 g/mol. Its IUPAC name is methyl 2-(benzenesulfonamido)-2-(cyclohexen-1-ylmethyl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonamido)-2-(cyclohexen-1-ylmethyl)-3,3,3-trifluoropropanoate
PubChem CID15522005
Molecular FormulaC17H20F3NO4S
Molecular Weight391.41 g/mol
Exact Mass391.11
IUPAC Namemethyl 2-(benzenesulfonamido)-2-(cyclohexen-1-ylmethyl)-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(CC1=CCCCC1)(NS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H20F3NO4S/c1-25-15(22)16(17(18,19)20,12-13-8-4-2-5-9-13)21-26(23,24)14-10-6-3-7-11-14/h3,6-8,10-11,21H,2,4-5,9,12H2,1H3
InChIKeySSPVRLAFVWCBPZ-UHFFFAOYSA-N
XLogP3.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.33
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-(cyclohexen-1-ylmethyl)-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-(benzenesulfonamido)-2-(cyclohexen-1-ylmethyl)-3,3,3-trifluoropropanoate (CID 15522005) is methyl 2-(benzenesulfonamido)-2-(cyclohexen-1-ylmethyl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-(benzenesulfonamido)-2-(cyclohexen-1-ylmethyl)-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-(benzenesulfonamido)-2-(cyclohexen-1-ylmethyl)-3,3,3-trifluoropropanoate is COC(=O)C(CC1=CCCCC1)(NS(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 2-(benzenesulfonamido)-2-(cyclohexen-1-ylmethyl)-3,3,3-trifluoropropanoate?
The InChIKey is SSPVRLAFVWCBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO4S/c1-25-15(22)16(17(18,19)20,12-13-8-4-2-5-9-13)21-26(23,24)14-10-6-3-7-11-14/h3,6-8,10-11,21H,2,4-5,9,12H2,1H3.
What are the key properties of methyl 2-(benzenesulfonamido)-2-(cyclohexen-1-ylmethyl)-3,3,3-trifluoropropanoate?
methyl 2-(benzenesulfonamido)-2-(cyclohexen-1-ylmethyl)-3,3,3-trifluoropropanoate has a molecular weight of 391.41 g/mol, XLogP of 3.33, 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-(cyclohexen-1-ylmethyl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 15522005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).