[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate

C19H22ClN3O5S — CID 55422135

IUPAC[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N(C)C(C)C)c1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C19H22ClN3O5S/c1-12(2)23(4)29(26,27)15-8-5-7-14(11-15)19(25)28-13(3)18(24)22-16-9-6-10-21-17(16)20/h5-13H,1-4H3,(H,22,24)
InChIKeyWTQNSRBSGMRTLI-UHFFFAOYSA-N
MW439.92 g/mol
LogP2.95
Rot. Bonds7

About [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate (PubChem CID 55422135) has the molecular formula C19H22ClN3O5S and a molecular weight of 439.92 g/mol. Its IUPAC name is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
PubChem CID55422135
Molecular FormulaC19H22ClN3O5S
Molecular Weight439.92 g/mol
Exact Mass439.10
IUPAC Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N(C)C(C)C)c1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C19H22ClN3O5S/c1-12(2)23(4)29(26,27)15-8-5-7-14(11-15)19(25)28-13(3)18(24)22-16-9-6-10-21-17(16)20/h5-13H,1-4H3,(H,22,24)
InChIKeyWTQNSRBSGMRTLI-UHFFFAOYSA-N
XLogP2.95
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]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

[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998635
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55539994
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
CID 46659185
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960663
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310072
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740378
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666557
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 42963152
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505819
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382785
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18208255
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-amino-3-chlorobenzoate
CID 24531329

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate (CID 55422135) is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The canonical SMILES for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate is CC(OC(=O)c1cccc(S(=O)(=O)N(C)C(C)C)c1)C(=O)Nc1cccnc1Cl.
What is the InChIKey of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The InChIKey is WTQNSRBSGMRTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5S/c1-12(2)23(4)29(26,27)15-8-5-7-14(11-15)19(25)28-13(3)18(24)22-16-9-6-10-21-17(16)20/h5-13H,1-4H3,(H,22,24).
What are the key properties of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate has a molecular weight of 439.92 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 55422135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).