[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate

C19H22ClN3O5S — CID 2545734

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccnc2Cl)ccc1C
InChIInChI=1S/C19H22ClN3O5S/c1-4-23(5-2)29(26,27)16-11-14(9-8-13(16)3)19(25)28-12-17(24)22-15-7-6-10-21-18(15)20/h6-11H,4-5,12H2,1-3H3,(H,22,24)
InChIKeyQSENOVDGJTUCOO-UHFFFAOYSA-N
MW439.92 g/mol
LogP2.87
Rot. Bonds8

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate (PubChem CID 2545734) has the molecular formula C19H22ClN3O5S and a molecular weight of 439.92 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
PubChem CID2545734
Molecular FormulaC19H22ClN3O5S
Molecular Weight439.92 g/mol
Exact Mass439.10
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccnc2Cl)ccc1C
InChIInChI=1S/C19H22ClN3O5S/c1-4-23(5-2)29(26,27)16-11-14(9-8-13(16)3)19(25)28-12-17(24)22-15-7-6-10-21-18(15)20/h6-11H,4-5,12H2,1-3H3,(H,22,24)
InChIKeyQSENOVDGJTUCOO-UHFFFAOYSA-N
XLogP2.87
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 52.87
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-anilino-2-oxoethyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546179
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546237
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172090
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545780
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513656
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 55319718
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate
CID 2585299
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8856113
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546286
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55703842
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510780
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4795529

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate (CID 2545734) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccnc2Cl)ccc1C.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The InChIKey is QSENOVDGJTUCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5S/c1-4-23(5-2)29(26,27)16-11-14(9-8-13(16)3)19(25)28-12-17(24)22-15-7-6-10-21-18(15)20/h6-11H,4-5,12H2,1-3H3,(H,22,24).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate has a molecular weight of 439.92 g/mol, XLogP of 2.87, 8 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] 3-(diethylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 2545734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).