tert-butyl 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetate

C19H22F3NO4S — CID 89292562

IUPACtert-butyl 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESC#CC(C1CC1)N(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H22F3NO4S/c1-5-16(13-6-7-13)23(12-17(24)27-18(2,3)4)28(25,26)15-10-8-14(9-11-15)19(20,21)22/h1,8-11,13,16H,6-7,12H2,2-4H3
InChIKeyRCYYEFYGCLHTLV-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.45
Rot. Bonds6

About tert-butyl 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetate

tert-butyl 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetate (PubChem CID 89292562) has the molecular formula C19H22F3NO4S and a molecular weight of 417.45 g/mol. Its IUPAC name is tert-butyl 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetate
PubChem CID89292562
Molecular FormulaC19H22F3NO4S
Molecular Weight417.45 g/mol
Exact Mass417.12
IUPAC Nametert-butyl 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESC#CC(C1CC1)N(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H22F3NO4S/c1-5-16(13-6-7-13)23(12-17(24)27-18(2,3)4)28(25,26)15-10-8-14(9-11-15)19(20,21)22/h1,8-11,13,16H,6-7,12H2,2-4H3
InChIKeyRCYYEFYGCLHTLV-UHFFFAOYSA-N
XLogP3.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.45
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 tert-butyl 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetate (CID 89292562) is tert-butyl 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetate is C#CC(C1CC1)N(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The InChIKey is RCYYEFYGCLHTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO4S/c1-5-16(13-6-7-13)23(12-17(24)27-18(2,3)4)28(25,26)15-10-8-14(9-11-15)19(20,21)22/h1,8-11,13,16H,6-7,12H2,2-4H3.
What are the key properties of tert-butyl 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetate?
tert-butyl 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetate has a molecular weight of 417.45 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 89292562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).