[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate

C22H26N2O5S — CID 41036184

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCc1ccc(CNC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-17-7-9-18(10-8-17)15-23-21(25)16-29-22(26)19-11-13-24(14-12-19)30(27,28)20-5-3-2-4-6-20/h2-10,19H,11-16H2,1H3,(H,23,25)
InChIKeyVTYJQDZDDJYGKA-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.26
Rot. Bonds7

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 41036184) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID41036184
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCc1ccc(CNC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-17-7-9-18(10-8-17)15-23-21(25)16-29-22(26)19-11-13-24(14-12-19)30(27,28)20-5-3-2-4-6-20/h2-10,19H,11-16H2,1H3,(H,23,25)
InChIKeyVTYJQDZDDJYGKA-UHFFFAOYSA-N
XLogP2.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 18208902
[2-(carbamoylamino)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 18285375
[2-(2-acetylanilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150970
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545042
1-(4-methylphenyl)sulfonyl-N-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46590461
ethyl 1-[3-[2-[(4-methylphenyl)methylamino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825086
[2-(4-ethylphenyl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150938
(3R)-1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1081586
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150889
N-[[4-(carbamoylamino)phenyl]methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 46513159
N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxamide
CID 20968119
1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 28561875

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 41036184) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate is Cc1ccc(CNC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is VTYJQDZDDJYGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-17-7-9-18(10-8-17)15-23-21(25)16-29-22(26)19-11-13-24(14-12-19)30(27,28)20-5-3-2-4-6-20/h2-10,19H,11-16H2,1H3,(H,23,25).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 41036184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).