[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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Related Compounds

Methyl 2-(6-chloropyridine-3-sulfonamido)benzoate
CID 2520612
[2-[(2-Chloropyridin-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 2571647
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 4843439
2-(Pyridine-4-carbonylamino)ethyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2093658
{[4-(Pyrrolidine-1-sulfonyl)phenyl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 2434351
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2481198
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2578902
1-[(4-Sulfamoylphenyl)carbamoyl]ethyl 2-chloropyridine-3-carboxylate
CID 3254239
{[2-Methyl-5-(morpholine-4-sulfonyl)phenyl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 3561878
[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 4600740
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 4840590
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 4853275

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).