methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)but-3-ynoate

C15H12F3NO4S — CID 135013497

IUPACmethyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)but-3-ynoate
SMILESC#CCN(C(C#C)(C(=O)OC)C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H12F3NO4S/c1-4-11-19(24(21,22)12-9-7-6-8-10-12)14(5-2,13(20)23-3)15(16,17)18/h1-2,6-10H,11H2,3H3
InChIKeyAGECNNMTPASMIN-UHFFFAOYSA-N
MW359.33 g/mol
LogP1.42
Rot. Bonds5

About methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)but-3-ynoate

methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)but-3-ynoate (PubChem CID 135013497) has the molecular formula C15H12F3NO4S and a molecular weight of 359.33 g/mol. Its IUPAC name is methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)but-3-ynoate
PubChem CID135013497
Molecular FormulaC15H12F3NO4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC Namemethyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)but-3-ynoate
SMILESC#CCN(C(C#C)(C(=O)OC)C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H12F3NO4S/c1-4-11-19(24(21,22)12-9-7-6-8-10-12)14(5-2,13(20)23-3)15(16,17)18/h1-2,6-10H,11H2,3H3
InChIKeyAGECNNMTPASMIN-UHFFFAOYSA-N
XLogP1.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)but-3-ynoate?
The IUPAC name of methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)but-3-ynoate (CID 135013497) is methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)but-3-ynoate.
What is the SMILES notation for methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)but-3-ynoate?
The canonical SMILES for methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)but-3-ynoate is C#CCN(C(C#C)(C(=O)OC)C(F)(F)F)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)but-3-ynoate?
The InChIKey is AGECNNMTPASMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4S/c1-4-11-19(24(21,22)12-9-7-6-8-10-12)14(5-2,13(20)23-3)15(16,17)18/h1-2,6-10H,11H2,3H3.
What are the key properties of methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)but-3-ynoate?
methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)but-3-ynoate has a molecular weight of 359.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)but-3-ynoate is sourced from PubChem (CID 135013497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).