(2-phenyl-1,3-thiazol-4-yl)methyl 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate

C23H23F3N2O4S2 — CID 3991329

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
SMILESCC(C)CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C23H23F3N2O4S2/c1-15(2)11-20(28-34(30,31)19-10-6-9-17(12-19)23(24,25)26)22(29)32-13-18-14-33-21(27-18)16-7-4-3-5-8-16/h3-10,12,14-15,20,28H,11,13H2,1-2H3
InChIKeyKCVQAAKRDVCQGO-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.27
Rot. Bonds9

About (2-phenyl-1,3-thiazol-4-yl)methyl 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate

(2-phenyl-1,3-thiazol-4-yl)methyl 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate (PubChem CID 3991329) has the molecular formula C23H23F3N2O4S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
PubChem CID3991329
Molecular FormulaC23H23F3N2O4S2
Molecular Weight512.58 g/mol
Exact Mass512.11
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
SMILESCC(C)CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C23H23F3N2O4S2/c1-15(2)11-20(28-34(30,31)19-10-6-9-17(12-19)23(24,25)26)22(29)32-13-18-14-33-21(27-18)16-7-4-3-5-8-16/h3-10,12,14-15,20,28H,11,13H2,1-2H3
InChIKeyKCVQAAKRDVCQGO-UHFFFAOYSA-N
XLogP5.27
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate (CID 3991329) is (2-phenyl-1,3-thiazol-4-yl)methyl 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate is CC(C)CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCc1csc(-c2ccccc2)n1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The InChIKey is KCVQAAKRDVCQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4S2/c1-15(2)11-20(28-34(30,31)19-10-6-9-17(12-19)23(24,25)26)22(29)32-13-18-14-33-21(27-18)16-7-4-3-5-8-16/h3-10,12,14-15,20,28H,11,13H2,1-2H3.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate has a molecular weight of 512.58 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 3991329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).