[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

C16H16ClN3O5S — CID 4984225

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C16H16ClN3O5S/c1-20(2)26(23,24)12-7-5-11(6-8-12)16(22)25-10-14(21)19-13-4-3-9-18-15(13)17/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyAGYGOBAYOHPWLH-UHFFFAOYSA-N
MW397.84 g/mol
LogP1.78
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 4984225) has the molecular formula C16H16ClN3O5S and a molecular weight of 397.84 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
PubChem CID4984225
Molecular FormulaC16H16ClN3O5S
Molecular Weight397.84 g/mol
Exact Mass397.05
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C16H16ClN3O5S/c1-20(2)26(23,24)12-7-5-11(6-8-12)16(22)25-10-14(21)19-13-4-3-9-18-15(13)17/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyAGYGOBAYOHPWLH-UHFFFAOYSA-N
XLogP1.78
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (CID 4984225) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is AGYGOBAYOHPWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5S/c1-20(2)26(23,24)12-7-5-11(6-8-12)16(22)25-10-14(21)19-13-4-3-9-18-15(13)17/h3-9H,10H2,1-2H3,(H,19,21).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 397.84 g/mol, XLogP of 1.78, 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] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 4984225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).