N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide

C29H33N3O6S — CID 94862956

IUPACN-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C29H33N3O6S/c1-2-36-24-9-11-25(12-10-24)39(34,35)30-26(18-22-6-4-3-5-7-22)29(33)32-16-14-31(15-17-32)20-23-8-13-27-28(19-23)38-21-37-27/h3-13,19,26,30H,2,14-18,20-21H2,1H3/t26-/m0/s1
InChIKeyUDUONQYDEBWGPR-SANMLTNESA-N
MW551.67 g/mol
LogP3.05
Rot. Bonds10

About N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide

N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide (PubChem CID 94862956) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
PubChem CID94862956
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC NameN-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C29H33N3O6S/c1-2-36-24-9-11-25(12-10-24)39(34,35)30-26(18-22-6-4-3-5-7-22)29(33)32-16-14-31(15-17-32)20-23-8-13-27-28(19-23)38-21-37-27/h3-13,19,26,30H,2,14-18,20-21H2,1H3/t26-/m0/s1
InChIKeyUDUONQYDEBWGPR-SANMLTNESA-N
XLogP3.05
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide
CID 30143645
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 6724365
4-ethoxy-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144445
4-ethoxy-N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144466
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 43889147
N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 30144458
4-ethoxy-N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144454
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 126035192
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide
CID 19798482
4-ethoxy-N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
CID 30144107
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 166220381

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide (CID 94862956) is N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide?
The InChIKey is UDUONQYDEBWGPR-SANMLTNESA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-2-36-24-9-11-25(12-10-24)39(34,35)30-26(18-22-6-4-3-5-7-22)29(33)32-16-14-31(15-17-32)20-23-8-13-27-28(19-23)38-21-37-27/h3-13,19,26,30H,2,14-18,20-21H2,1H3/t26-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide?
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide has a molecular weight of 551.67 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 94862956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).