[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate

C16H15ClN2O5S — CID 8856113

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1cccnc1Cl
InChIInChI=1S/C16H15ClN2O5S/c1-2-25(22,23)13-8-4-3-6-11(13)16(21)24-10-14(20)19-12-7-5-9-18-15(12)17/h3-9H,2,10H2,1H3,(H,19,20)
InChIKeyDIVKVJRNLHEVCS-UHFFFAOYSA-N
MW382.83 g/mol
LogP2.32
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate (PubChem CID 8856113) has the molecular formula C16H15ClN2O5S and a molecular weight of 382.83 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
PubChem CID8856113
Molecular FormulaC16H15ClN2O5S
Molecular Weight382.83 g/mol
Exact Mass382.04
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1cccnc1Cl
InChIInChI=1S/C16H15ClN2O5S/c1-2-25(22,23)13-8-4-3-6-11(13)16(21)24-10-14(20)19-12-7-5-9-18-15(12)17/h3-9H,2,10H2,1H3,(H,19,20)
InChIKeyDIVKVJRNLHEVCS-UHFFFAOYSA-N
XLogP2.32
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 52.32
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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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 3362952
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855049
[2-(2-ethoxyanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855243
[2-(2-chloroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515590
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855154
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-phenoxybenzoate
CID 2498230
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7949320
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2689451
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855189
butyl 2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514570
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569129
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855380

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate (CID 8856113) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
The InChIKey is DIVKVJRNLHEVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5S/c1-2-25(22,23)13-8-4-3-6-11(13)16(21)24-10-14(20)19-12-7-5-9-18-15(12)17/h3-9H,2,10H2,1H3,(H,19,20).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate has a molecular weight of 382.83 g/mol, XLogP of 2.32, 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] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8856113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).