1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine

C21H26N2O5S — CID 2987815

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C
InChIInChI=1S/C21H26N2O5S/c1-3-26-19-7-5-18(12-16(19)2)29(24,25)23-10-8-22(9-11-23)14-17-4-6-20-21(13-17)28-15-27-20/h4-7,12-13H,3,8-11,14-15H2,1-2H3
InChIKeyVLFCJAFIEOTCCQ-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.63
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine (PubChem CID 2987815) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine
PubChem CID2987815
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C
InChIInChI=1S/C21H26N2O5S/c1-3-26-19-7-5-18(12-16(19)2)29(24,25)23-10-8-22(9-11-23)14-17-4-6-20-21(13-17)28-15-27-20/h4-7,12-13H,3,8-11,14-15H2,1-2H3
InChIKeyVLFCJAFIEOTCCQ-UHFFFAOYSA-N
XLogP2.63
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
1-(1,3-Benzodioxol-5-ylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 663034
1-(3,4-Dimethoxybenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 1122329
N-[(2S)-2-(1,3-benzodioxol-5-yl)-4-(4-phenyl-1-piperidyl)butyl]-N-methyl-benzenesulfonamide
CID 482150
N-Benzo[1,3]dioxol-5-ylmethyl-3-(morpholine-4-sulfonyl)-benzenesulfonamide
CID 656285
(E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
CID 10151472
N-(3,4-dimethoxybenzyl)-4-methoxy-N-[3-(morpholin-4-yl)propyl]benzenesulfonamide
CID 665446
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-methylbenzenesulfonamide
CID 778415
1-Benzo[1,3]dioxol-5-ylmethyl-4-(toluene-4-sulfonyl)-piperazine
CID 1151378
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(3-methylphenyl)sulfonyl]piperazine
CID 1236404
3-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 1278597
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(2-methoxy-4,5-dimethylphenyl)sulfonyl]piperazine
CID 1306016

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine (CID 2987815) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine is CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine?
The InChIKey is VLFCJAFIEOTCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-3-26-19-7-5-18(12-16(19)2)29(24,25)23-10-8-22(9-11-23)14-17-4-6-20-21(13-17)28-15-27-20/h4-7,12-13H,3,8-11,14-15H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine has a molecular weight of 418.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 2987815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).