[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate

C24H28N2O7S — CID 30824444

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C24H28N2O7S/c1-17(27)20-10-12-22(13-11-20)34(31,32)26(3)15-24(30)33-16-23(29)21-8-6-19(7-9-21)5-4-14-25-18(2)28/h6-13H,4-5,14-16H2,1-3H3,(H,25,28)
InChIKeyGERHKFJHGXJFBD-UHFFFAOYSA-N
MW488.56 g/mol
LogP2.00
Rot. Bonds12

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (PubChem CID 30824444) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
PubChem CID30824444
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C24H28N2O7S/c1-17(27)20-10-12-22(13-11-20)34(31,32)26(3)15-24(30)33-16-23(29)21-8-6-19(7-9-21)5-4-14-25-18(2)28/h6-13H,4-5,14-16H2,1-3H3,(H,25,28)
InChIKeyGERHKFJHGXJFBD-UHFFFAOYSA-N
XLogP2.00
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate
CID 46817553
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-phenylpropanoate
CID 7627427
2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55539189
ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 46529378
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3409640
[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2339654
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7169614
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24669701
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 9457981

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (CID 30824444) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is CC(=O)NCCCc1ccc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is GERHKFJHGXJFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O7S/c1-17(27)20-10-12-22(13-11-20)34(31,32)26(3)15-24(30)33-16-23(29)21-8-6-19(7-9-21)5-4-14-25-18(2)28/h6-13H,4-5,14-16H2,1-3H3,(H,25,28).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 488.56 g/mol, XLogP of 2.00, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 30824444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).