methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate

C16H14F3NO4S — CID 24853565

IUPACmethyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate
SMILESC#CCN(C(CC#C)(C(=O)OC)C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14F3NO4S/c1-4-11-15(14(21)24-3,16(17,18)19)20(12-5-2)25(22,23)13-9-7-6-8-10-13/h1-2,6-10H,11-12H2,3H3
InChIKeyDHQXGDDQWQFNCG-UHFFFAOYSA-N
MW373.35 g/mol
LogP1.81
Rot. Bonds6

About methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate

methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate (PubChem CID 24853565) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate.

Molecular Properties

Compound Namemethyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate
PubChem CID24853565
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Namemethyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate
SMILESC#CCN(C(CC#C)(C(=O)OC)C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14F3NO4S/c1-4-11-15(14(21)24-3,16(17,18)19)20(12-5-2)25(22,23)13-9-7-6-8-10-13/h1-2,6-10H,11-12H2,3H3
InChIKeyDHQXGDDQWQFNCG-UHFFFAOYSA-N
XLogP1.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 51.81
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)pent-4-ynoate?
The IUPAC name of methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate (CID 24853565) is methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate.
What is the SMILES notation for methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate?
The canonical SMILES for methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate is C#CCN(C(CC#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)pent-4-ynoate?
The InChIKey is DHQXGDDQWQFNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-4-11-15(14(21)24-3,16(17,18)19)20(12-5-2)25(22,23)13-9-7-6-8-10-13/h1-2,6-10H,11-12H2,3H3.
What are the key properties of methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate?
methyl 2-[benzenesulfonyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate has a molecular weight of 373.35 g/mol, XLogP of 1.81, 6 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)pent-4-ynoate is sourced from PubChem (CID 24853565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).