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

C16H18F3NO4S — CID 15522003

IUPACmethyl 2-(benzenesulfonamido)-2-(cyclopenten-1-ylmethyl)-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(CC1=CCCC1)(NS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H18F3NO4S/c1-24-14(21)15(16(17,18)19,11-12-7-5-6-8-12)20-25(22,23)13-9-3-2-4-10-13/h2-4,7,9-10,20H,5-6,8,11H2,1H3
InChIKeyQSXLPTUNPUPTOC-UHFFFAOYSA-N
MW377.38 g/mol
LogP2.94
Rot. Bonds6

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

methyl 2-(benzenesulfonamido)-2-(cyclopenten-1-ylmethyl)-3,3,3-trifluoropropanoate (PubChem CID 15522003) has the molecular formula C16H18F3NO4S and a molecular weight of 377.38 g/mol. Its IUPAC name is methyl 2-(benzenesulfonamido)-2-(cyclopenten-1-ylmethyl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonamido)-2-(cyclopenten-1-ylmethyl)-3,3,3-trifluoropropanoate
PubChem CID15522003
Molecular FormulaC16H18F3NO4S
Molecular Weight377.38 g/mol
Exact Mass377.09
IUPAC Namemethyl 2-(benzenesulfonamido)-2-(cyclopenten-1-ylmethyl)-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(CC1=CCCC1)(NS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H18F3NO4S/c1-24-14(21)15(16(17,18)19,11-12-7-5-6-8-12)20-25(22,23)13-9-3-2-4-10-13/h2-4,7,9-10,20H,5-6,8,11H2,1H3
InChIKeyQSXLPTUNPUPTOC-UHFFFAOYSA-N
XLogP2.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.94
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-(cyclopenten-1-ylmethyl)-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-(benzenesulfonamido)-2-(cyclopenten-1-ylmethyl)-3,3,3-trifluoropropanoate (CID 15522003) is methyl 2-(benzenesulfonamido)-2-(cyclopenten-1-ylmethyl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-(benzenesulfonamido)-2-(cyclopenten-1-ylmethyl)-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-(benzenesulfonamido)-2-(cyclopenten-1-ylmethyl)-3,3,3-trifluoropropanoate is COC(=O)C(CC1=CCCC1)(NS(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 2-(benzenesulfonamido)-2-(cyclopenten-1-ylmethyl)-3,3,3-trifluoropropanoate?
The InChIKey is QSXLPTUNPUPTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4S/c1-24-14(21)15(16(17,18)19,11-12-7-5-6-8-12)20-25(22,23)13-9-3-2-4-10-13/h2-4,7,9-10,20H,5-6,8,11H2,1H3.
What are the key properties of methyl 2-(benzenesulfonamido)-2-(cyclopenten-1-ylmethyl)-3,3,3-trifluoropropanoate?
methyl 2-(benzenesulfonamido)-2-(cyclopenten-1-ylmethyl)-3,3,3-trifluoropropanoate has a molecular weight of 377.38 g/mol, XLogP of 2.94, 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-(cyclopenten-1-ylmethyl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 15522003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).