[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C15H11ClF2N2O5S — CID 7679662

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1cccnc1Cl
InChIInChI=1S/C15H11ClF2N2O5S/c16-13-11(2-1-7-19-13)20-12(21)8-25-14(22)9-3-5-10(6-4-9)26(23,24)15(17)18/h1-7,15H,8H2,(H,20,21)
InChIKeyJECGAYDLFJZFEQ-UHFFFAOYSA-N
MW404.78 g/mol
LogP2.53
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 7679662) has the molecular formula C15H11ClF2N2O5S and a molecular weight of 404.78 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID7679662
Molecular FormulaC15H11ClF2N2O5S
Molecular Weight404.78 g/mol
Exact Mass404.00
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1cccnc1Cl
InChIInChI=1S/C15H11ClF2N2O5S/c16-13-11(2-1-7-19-13)20-12(21)8-25-14(22)9-3-5-10(6-4-9)26(23,24)15(17)18/h1-7,15H,8H2,(H,20,21)
InChIKeyJECGAYDLFJZFEQ-UHFFFAOYSA-N
XLogP2.53
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 7679662) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is JECGAYDLFJZFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2O5S/c16-13-11(2-1-7-19-13)20-12(21)8-25-14(22)9-3-5-10(6-4-9)26(23,24)15(17)18/h1-7,15H,8H2,(H,20,21).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 404.78 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 7679662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).