[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate

C22H20ClN3O5S — CID 2598774

IUPAC[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESC[C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C22H20ClN3O5S/c1-15(21(27)25-20-13-10-17(23)14-24-20)31-22(28)16-8-11-19(12-9-16)32(29,30)26(2)18-6-4-3-5-7-18/h3-15H,1-2H3,(H,24,25,27)/t15-/m1/s1
InChIKeyYFRKLWUMDQHVCM-OAHLLOKOSA-N
MW473.94 g/mol
LogP3.74
Rot. Bonds7

About [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate

[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2598774) has the molecular formula C22H20ClN3O5S and a molecular weight of 473.94 g/mol. Its IUPAC name is [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2598774
Molecular FormulaC22H20ClN3O5S
Molecular Weight473.94 g/mol
Exact Mass473.08
IUPAC Name[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESC[C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C22H20ClN3O5S/c1-15(21(27)25-20-13-10-17(23)14-24-20)31-22(28)16-8-11-19(12-9-16)32(29,30)26(2)18-6-4-3-5-7-18/h3-15H,1-2H3,(H,24,25,27)/t15-/m1/s1
InChIKeyYFRKLWUMDQHVCM-OAHLLOKOSA-N
XLogP3.74
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] benzoate
CID 2517073
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3000043
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 7440122
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504426
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 55418987
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598432
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7790141
[1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 55316848
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477460
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598698
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 4876899
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30822885

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate (CID 2598774) is [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate is C[C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is YFRKLWUMDQHVCM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20ClN3O5S/c1-15(21(27)25-20-13-10-17(23)14-24-20)31-22(28)16-8-11-19(12-9-16)32(29,30)26(2)18-6-4-3-5-7-18/h3-15H,1-2H3,(H,24,25,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 473.94 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2598774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).