methyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate

C23H27N3O5S — CID 42556613

IUPACmethyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(-n2c(=O)c(C(C)C)c(C)n2C)cc1)c1ccccc1
InChIInChI=1S/C23H27N3O5S/c1-15(2)20-16(3)25(4)26(22(20)27)18-11-13-19(14-12-18)32(29,30)24-21(23(28)31-5)17-9-7-6-8-10-17/h6-15,21,24H,1-5H3/t21-/m1/s1
InChIKeyVLBSRAPRHBTQFD-OAQYLSRUSA-N
MW457.55 g/mol
LogP2.80
Rot. Bonds7

About methyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate

methyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate (PubChem CID 42556613) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate
PubChem CID42556613
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Namemethyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(-n2c(=O)c(C(C)C)c(C)n2C)cc1)c1ccccc1
InChIInChI=1S/C23H27N3O5S/c1-15(2)20-16(3)25(4)26(22(20)27)18-11-13-19(14-12-18)32(29,30)24-21(23(28)31-5)17-9-7-6-8-10-17/h6-15,21,24H,1-5H3/t21-/m1/s1
InChIKeyVLBSRAPRHBTQFD-OAQYLSRUSA-N
XLogP2.80
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate with MolForge

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Related Compounds

methyl 2-[(4-iodophenyl)sulfonylamino]-2-phenylacetate
CID 3676370
methyl 2-[(1-methylpyrazol-4-yl)sulfonylamino]-2-phenylacetate
CID 62116326
methyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate
CID 27242310
methyl (2R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate
CID 27242314
methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
CID 3861560
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide
CID 142750252
N-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide
CID 142750302
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate
CID 142750332
ethyl 2-phenyl-2-[(4-phenylphenyl)sulfonylamino]acetate
CID 3703536
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]-2-phenylacetate
CID 3721813
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide
CID 142750223

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate (CID 42556613) is methyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate is COC(=O)[C@H](NS(=O)(=O)c1ccc(-n2c(=O)c(C(C)C)c(C)n2C)cc1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate?
The InChIKey is VLBSRAPRHBTQFD-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-15(2)20-16(3)25(4)26(22(20)27)18-11-13-19(14-12-18)32(29,30)24-21(23(28)31-5)17-9-7-6-8-10-17/h6-15,21,24H,1-5H3/t21-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate?
methyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate has a molecular weight of 457.55 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 42556613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).