(6-chloro-3-pyridinyl)methyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate

C16H14ClF3N2O4S — CID 33318448

IUPAC(6-chloro-3-pyridinyl)methyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESO=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)OCc1ccc(Cl)nc1
InChIInChI=1S/C16H14ClF3N2O4S/c17-14-6-5-11(9-21-14)10-26-15(23)7-8-22-27(24,25)13-4-2-1-3-12(13)16(18,19)20/h1-6,9,22H,7-8,10H2
InChIKeyCOIMJMGGQYWNIQ-UHFFFAOYSA-N
MW422.81 g/mol
LogP3.17
Rot. Bonds7

About (6-chloro-3-pyridinyl)methyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate

(6-chloro-3-pyridinyl)methyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 33318448) has the molecular formula C16H14ClF3N2O4S and a molecular weight of 422.81 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
PubChem CID33318448
Molecular FormulaC16H14ClF3N2O4S
Molecular Weight422.81 g/mol
Exact Mass422.03
IUPAC Name(6-chloro-3-pyridinyl)methyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESO=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)OCc1ccc(Cl)nc1
InChIInChI=1S/C16H14ClF3N2O4S/c17-14-6-5-11(9-21-14)10-26-15(23)7-8-22-27(24,25)13-4-2-1-3-12(13)16(18,19)20/h1-6,9,22H,7-8,10H2
InChIKeyCOIMJMGGQYWNIQ-UHFFFAOYSA-N
XLogP3.17
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.81
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 33318448) is (6-chloro-3-pyridinyl)methyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate is O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)OCc1ccc(Cl)nc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is COIMJMGGQYWNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O4S/c17-14-6-5-11(9-21-14)10-26-15(23)7-8-22-27(24,25)13-4-2-1-3-12(13)16(18,19)20/h1-6,9,22H,7-8,10H2.
What are the key properties of (6-chloro-3-pyridinyl)methyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
(6-chloro-3-pyridinyl)methyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 422.81 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 33318448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).