[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

C24H30N4O6S — CID 25343767

IUPAC[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1
InChIInChI=1S/C24H30N4O6S/c1-16(23(30)26-19-9-7-18(8-10-19)25-17(2)29)34-24(31)21-15-20(35(32,33)27(3)4)11-12-22(21)28-13-5-6-14-28/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,25,29)(H,26,30)/t16-/m1/s1
InChIKeyNIQDPYWLDPTOCX-MRXNPFEDSA-N
MW502.59 g/mol
LogP2.68
Rot. Bonds8

About [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (PubChem CID 25343767) has the molecular formula C24H30N4O6S and a molecular weight of 502.59 g/mol. Its IUPAC name is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
PubChem CID25343767
Molecular FormulaC24H30N4O6S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1
InChIInChI=1S/C24H30N4O6S/c1-16(23(30)26-19-9-7-18(8-10-19)25-17(2)29)34-24(31)21-15-20(35(32,33)27(3)4)11-12-22(21)28-13-5-6-14-28/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,25,29)(H,26,30)/t16-/m1/s1
InChIKeyNIQDPYWLDPTOCX-MRXNPFEDSA-N
XLogP2.68
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 29200680
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (CID 25343767) is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1.
What is the InChIKey of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The InChIKey is NIQDPYWLDPTOCX-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H30N4O6S/c1-16(23(30)26-19-9-7-18(8-10-19)25-17(2)29)34-24(31)21-15-20(35(32,33)27(3)4)11-12-22(21)28-13-5-6-14-28/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,25,29)(H,26,30)/t16-/m1/s1.
What are the key properties of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate has a molecular weight of 502.59 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 25343767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).