[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate

C20H13ClFN3O5S — CID 2396183

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)Nc1cccnc1Cl
InChIInChI=1S/C20H13ClFN3O5S/c21-19-15(2-1-9-23-19)24-18(26)11-30-20(27)12-3-8-17(16(10-12)25(28)29)31-14-6-4-13(22)5-7-14/h1-10H,11H2,(H,24,26)
InChIKeySZTRYZAQQRAHNW-UHFFFAOYSA-N
MW461.86 g/mol
LogP4.73
Rot. Bonds7

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate (PubChem CID 2396183) has the molecular formula C20H13ClFN3O5S and a molecular weight of 461.86 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate
PubChem CID2396183
Molecular FormulaC20H13ClFN3O5S
Molecular Weight461.86 g/mol
Exact Mass461.02
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)Nc1cccnc1Cl
InChIInChI=1S/C20H13ClFN3O5S/c21-19-15(2-1-9-23-19)24-18(26)11-30-20(27)12-3-8-17(16(10-12)25(28)29)31-14-6-4-13(22)5-7-14/h1-10H,11H2,(H,24,26)
InChIKeySZTRYZAQQRAHNW-UHFFFAOYSA-N
XLogP4.73
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.86
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(4-fluorophenyl)sulfanyl-3-nitrobenzoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate (CID 2396183) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate is O=C(COC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate?
The InChIKey is SZTRYZAQQRAHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O5S/c21-19-15(2-1-9-23-19)24-18(26)11-30-20(27)12-3-8-17(16(10-12)25(28)29)31-14-6-4-13(22)5-7-14/h1-10H,11H2,(H,24,26).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate has a molecular weight of 461.86 g/mol, XLogP of 4.73, 7 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] 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 2396183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).