[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C18H17ClFN3O6S — CID 3433898

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1cccnc1Cl
InChIInChI=1S/C18H17ClFN3O6S/c19-17-15(2-1-5-21-17)22-16(24)11-29-18(25)13-10-12(3-4-14(13)20)30(26,27)23-6-8-28-9-7-23/h1-5,10H,6-9,11H2,(H,22,24)
InChIKeyUJUDLZXCIRGYPW-UHFFFAOYSA-N
MW457.87 g/mol
LogP1.69
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 3433898) has the molecular formula C18H17ClFN3O6S and a molecular weight of 457.87 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID3433898
Molecular FormulaC18H17ClFN3O6S
Molecular Weight457.87 g/mol
Exact Mass457.05
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1cccnc1Cl
InChIInChI=1S/C18H17ClFN3O6S/c19-17-15(2-1-5-21-17)22-16(24)11-29-18(25)13-10-12(3-4-14(13)20)30(26,27)23-6-8-28-9-7-23/h1-5,10H,6-9,11H2,(H,22,24)
InChIKeyUJUDLZXCIRGYPW-UHFFFAOYSA-N
XLogP1.69
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 3433898) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is UJUDLZXCIRGYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O6S/c19-17-15(2-1-5-21-17)22-16(24)11-29-18(25)13-10-12(3-4-14(13)20)30(26,27)23-6-8-28-9-7-23/h1-5,10H,6-9,11H2,(H,22,24).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 457.87 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3433898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).