benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate

C20H24N2O4S — CID 153039724

IUPACbenzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate
SMILESNc1ccc(S(=O)(=O)N2CCC(CC(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O4S/c21-18-6-8-19(9-7-18)27(24,25)22-12-10-16(11-13-22)14-20(23)26-15-17-4-2-1-3-5-17/h1-9,16H,10-15,21H2
InChIKeyVFLBZCXLFQMWKV-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.80
Rot. Bonds6

About benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate

benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate (PubChem CID 153039724) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate
PubChem CID153039724
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namebenzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate
SMILESNc1ccc(S(=O)(=O)N2CCC(CC(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O4S/c21-18-6-8-19(9-7-18)27(24,25)22-12-10-16(11-13-22)14-20(23)26-15-17-4-2-1-3-5-17/h1-9,16H,10-15,21H2
InChIKeyVFLBZCXLFQMWKV-UHFFFAOYSA-N
XLogP2.80
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
benzyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]acetate
CID 27286619
benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid
CID 86753665
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
benzyl N-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 52939774
N-[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]methyl]-2-phenylethanamine
CID 11315184
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate
CID 67192617

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate?
The IUPAC name of benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate (CID 153039724) is benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate.
What is the SMILES notation for benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate?
The canonical SMILES for benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate is Nc1ccc(S(=O)(=O)N2CCC(CC(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate?
The InChIKey is VFLBZCXLFQMWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c21-18-6-8-19(9-7-18)27(24,25)22-12-10-16(11-13-22)14-20(23)26-15-17-4-2-1-3-5-17/h1-9,16H,10-15,21H2.
What are the key properties of benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate?
benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate has a molecular weight of 388.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate is sourced from PubChem (CID 153039724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).