[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate

C21H18ClN3O5S — CID 16520931

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(Cl)cn1
InChIInChI=1S/C21H18ClN3O5S/c22-17-9-10-19(23-13-17)25-20(26)14-30-21(27)16-7-4-8-18(11-16)31(28,29)24-12-15-5-2-1-3-6-15/h1-11,13,24H,12,14H2,(H,23,25,26)
InChIKeyDBICKAJQBRHDHR-UHFFFAOYSA-N
MW459.91 g/mol
LogP3.01
Rot. Bonds8

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (PubChem CID 16520931) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
PubChem CID16520931
Molecular FormulaC21H18ClN3O5S
Molecular Weight459.91 g/mol
Exact Mass459.07
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(Cl)cn1
InChIInChI=1S/C21H18ClN3O5S/c22-17-9-10-19(23-13-17)25-20(26)14-30-21(27)16-7-4-8-18(11-16)31(28,29)24-12-15-5-2-1-3-6-15/h1-11,13,24H,12,14H2,(H,23,25,26)
InChIKeyDBICKAJQBRHDHR-UHFFFAOYSA-N
XLogP3.01
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2382502
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 55313269
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 29141441
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 2479152
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2431315
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-(benzenesulfonamido)acetate
CID 3532838
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2096209
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2388022
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7284277
pyridin-2-ylmethyl 3-(benzylsulfamoyl)benzoate
CID 18136103
[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
[2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520940

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (CID 16520931) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The InChIKey is DBICKAJQBRHDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c22-17-9-10-19(23-13-17)25-20(26)14-30-21(27)16-7-4-8-18(11-16)31(28,29)24-12-15-5-2-1-3-6-15/h1-11,13,24H,12,14H2,(H,23,25,26).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate has a molecular weight of 459.91 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 16520931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).