methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate

C14H18N2O5S — CID 28637929

IUPACmethyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
SMILESCOC(=O)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C14H18N2O5S/c1-21-14(18)10-13(17)15-11-4-6-12(7-5-11)22(19,20)16-8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,15,17)
InChIKeyXDRPNTUBUWEPJO-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.97
Rot. Bonds5

About methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate

methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate (PubChem CID 28637929) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
PubChem CID28637929
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Namemethyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
SMILESCOC(=O)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C14H18N2O5S/c1-21-14(18)10-13(17)15-11-4-6-12(7-5-11)22(19,20)16-8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,15,17)
InChIKeyXDRPNTUBUWEPJO-UHFFFAOYSA-N
XLogP0.97
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 650944
N-(4-methoxyphenyl)-2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylacetamide
CID 24816757
2-(3,4-dimethoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1306204
2-(3-methoxy-4-methylphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 41484524
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide
CID 26921911
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7819713
2-(4-methoxyphenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 28633089
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 6968365
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(4-methoxyphenoxy)acetate
CID 23961972
2-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 17309488
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methylphenyl)acetamide
CID 1291427
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide
CID 31054307

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate?
The IUPAC name of methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate (CID 28637929) is methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate.
What is the SMILES notation for methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate?
The canonical SMILES for methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate is COC(=O)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate?
The InChIKey is XDRPNTUBUWEPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-21-14(18)10-13(17)15-11-4-6-12(7-5-11)22(19,20)16-8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,15,17).
What are the key properties of methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate?
methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate has a molecular weight of 326.37 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate is sourced from PubChem (CID 28637929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).