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

C15H12ClN3O7S — CID 4843439

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN3O7S/c1-27(24,25)12-5-4-9(7-11(12)19(22)23)15(21)26-8-13(20)18-10-3-2-6-17-14(10)16/h2-7H,8H2,1H3,(H,18,20)
InChIKeyAEKCIJZRWZGMQH-UHFFFAOYSA-N
MW413.80 g/mol
LogP1.84
Rot. Bonds6

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

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 4843439) has the molecular formula C15H12ClN3O7S and a molecular weight of 413.80 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID4843439
Molecular FormulaC15H12ClN3O7S
Molecular Weight413.80 g/mol
Exact Mass413.01
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN3O7S/c1-27(24,25)12-5-4-9(7-11(12)19(22)23)15(21)26-8-13(20)18-10-3-2-6-17-14(10)16/h2-7H,8H2,1H3,(H,18,20)
InChIKeyAEKCIJZRWZGMQH-UHFFFAOYSA-N
XLogP1.84
TPSA145.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.80
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 4984225
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2486858
[2-[(2-Chloropyridin-3-yl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2539888
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 4-nitrobenzoate
CID 7834708
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 9362794
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679662
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate;N,N-dimethylformamide
CID 16196463
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate
CID 2396183
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942893
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942901
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
CID 8983642
[1-[(2-Chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18226839

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 4843439) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is AEKCIJZRWZGMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O7S/c1-27(24,25)12-5-4-9(7-11(12)19(22)23)15(21)26-8-13(20)18-10-3-2-6-17-14(10)16/h2-7H,8H2,1H3,(H,18,20).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 413.80 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 4843439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).