3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate

C17H20N2O4S — CID 60554600

IUPAC3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate
SMILESCN(CC(=O)OCCCc1ccncc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20N2O4S/c1-19(24(21,22)16-7-3-2-4-8-16)14-17(20)23-13-5-6-15-9-11-18-12-10-15/h2-4,7-12H,5-6,13-14H2,1H3
InChIKeyGGDOVXDUPJSBJM-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.88
Rot. Bonds8

About 3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate

3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate (PubChem CID 60554600) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate
PubChem CID60554600
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate
SMILESCN(CC(=O)OCCCc1ccncc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20N2O4S/c1-19(24(21,22)16-7-3-2-4-8-16)14-17(20)23-13-5-6-15-9-11-18-12-10-15/h2-4,7-12H,5-6,13-14H2,1H3
InChIKeyGGDOVXDUPJSBJM-UHFFFAOYSA-N
XLogP1.88
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55539189
3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate
CID 7551907
3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 78772421
3-pyridin-4-ylpropyl pentanoate
CID 78842155
3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate
CID 4934226
4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 31437953
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2386619
N-methyl-N-(5-phenylpentyl)benzenesulfonamide
CID 22024838
3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 78772226
3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934609
N-methyl-N-(3-phenoxypropyl)-3-pyridin-4-ylpropanamide
CID 60508904
bis(3-phenylpropyl) hexanedioate
CID 59854363

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate?
The IUPAC name of 3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate (CID 60554600) is 3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate?
The canonical SMILES for 3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate is CN(CC(=O)OCCCc1ccncc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate?
The InChIKey is GGDOVXDUPJSBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-19(24(21,22)16-7-3-2-4-8-16)14-17(20)23-13-5-6-15-9-11-18-12-10-15/h2-4,7-12H,5-6,13-14H2,1H3.
What are the key properties of 3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate?
3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate has a molecular weight of 348.42 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate is sourced from PubChem (CID 60554600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).