acetyloxymethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate

C24H25N3O7S — CID 142427707

IUPACacetyloxymethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCC(=O)OCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C24H25N3O7S/c1-16(25-24(30)22-13-21(26-27(22)3)19-7-5-4-6-8-19)18-9-11-20(12-10-18)35(31,32)14-23(29)34-15-33-17(2)28/h4-13,16H,14-15H2,1-3H3,(H,25,30)/t16-/m1/s1
InChIKeyZCLHBTSGZMODGY-MRXNPFEDSA-N
MW499.55 g/mol
LogP2.42
Rot. Bonds9

About acetyloxymethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate

acetyloxymethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate (PubChem CID 142427707) has the molecular formula C24H25N3O7S and a molecular weight of 499.55 g/mol. Its IUPAC name is acetyloxymethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Nameacetyloxymethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate
PubChem CID142427707
Molecular FormulaC24H25N3O7S
Molecular Weight499.55 g/mol
Exact Mass499.14
IUPAC Nameacetyloxymethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCC(=O)OCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C24H25N3O7S/c1-16(25-24(30)22-13-21(26-27(22)3)19-7-5-4-6-8-19)18-9-11-20(12-10-18)35(31,32)14-23(29)34-15-33-17(2)28/h4-13,16H,14-15H2,1-3H3,(H,25,30)/t16-/m1/s1
InChIKeyZCLHBTSGZMODGY-MRXNPFEDSA-N
XLogP2.42
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The IUPAC name of acetyloxymethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate (CID 142427707) is acetyloxymethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate.
What is the SMILES notation for acetyloxymethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The canonical SMILES for acetyloxymethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate is CC(=O)OCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1.
What is the InChIKey of acetyloxymethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The InChIKey is ZCLHBTSGZMODGY-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25N3O7S/c1-16(25-24(30)22-13-21(26-27(22)3)19-7-5-4-6-8-19)18-9-11-20(12-10-18)35(31,32)14-23(29)34-15-33-17(2)28/h4-13,16H,14-15H2,1-3H3,(H,25,30)/t16-/m1/s1.
What are the key properties of acetyloxymethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
acetyloxymethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate has a molecular weight of 499.55 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 142427707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).