(7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C24H24N2O7S — CID 55926581

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCC(=O)Nc1ccc2c(COC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)cc(=O)oc2c1
InChIInChI=1S/C24H24N2O7S/c1-15-5-8-19(9-6-15)34(30,31)26-11-3-4-21(26)24(29)32-14-17-12-23(28)33-22-13-18(25-16(2)27)7-10-20(17)22/h5-10,12-13,21H,3-4,11,14H2,1-2H3,(H,25,27)/t21-/m0/s1
InChIKeyGMZSPMDXYMDFGF-NRFANRHFSA-N
MW484.53 g/mol
LogP2.96
Rot. Bonds6

About (7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

(7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 55926581) has the molecular formula C24H24N2O7S and a molecular weight of 484.53 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID55926581
Molecular FormulaC24H24N2O7S
Molecular Weight484.53 g/mol
Exact Mass484.13
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCC(=O)Nc1ccc2c(COC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)cc(=O)oc2c1
InChIInChI=1S/C24H24N2O7S/c1-15-5-8-19(9-6-15)34(30,31)26-11-3-4-21(26)24(29)32-14-17-12-23(28)33-22-13-18(25-16(2)27)7-10-20(17)22/h5-10,12-13,21H,3-4,11,14H2,1-2H3,(H,25,27)/t21-/m0/s1
InChIKeyGMZSPMDXYMDFGF-NRFANRHFSA-N
XLogP2.96
TPSA122.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55305991
(7-methyl-2-oxochromen-4-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2482740
(7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 42938923
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 27931573
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2999511
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55305978
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55359198
(7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 29376149
(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 3662243
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 55926581) is (7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is CC(=O)Nc1ccc2c(COC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is GMZSPMDXYMDFGF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24N2O7S/c1-15-5-8-19(9-6-15)34(30,31)26-11-3-4-21(26)24(29)32-14-17-12-23(28)33-22-13-18(25-16(2)27)7-10-20(17)22/h5-10,12-13,21H,3-4,11,14H2,1-2H3,(H,25,27)/t21-/m0/s1.
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
(7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 484.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55926581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).