1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine

C26H34N2O4S — CID 158085168

IUPAC1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine
SMILESO=S(=O)(CC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccccc1
InChIInChI=1S/C26H34N2O4S/c29-33(30,23-5-2-1-3-6-23)19-22-11-9-21(10-12-22)13-14-27-15-17-28(18-16-27)24-7-4-8-25-26(24)32-20-31-25/h1-8,21-22H,9-20H2
InChIKeyFNKSBJJBLBJNNC-UHFFFAOYSA-N
MW470.64 g/mol
LogP4.21
Rot. Bonds7

About 1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine

1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine (PubChem CID 158085168) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is 1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine.

Molecular Properties

Compound Name1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine
PubChem CID158085168
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Name1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine
SMILESO=S(=O)(CC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccccc1
InChIInChI=1S/C26H34N2O4S/c29-33(30,23-5-2-1-3-6-23)19-22-11-9-21(10-12-22)13-14-27-15-17-28(18-16-27)24-7-4-8-25-26(24)32-20-31-25/h1-8,21-22H,9-20H2
InChIKeyFNKSBJJBLBJNNC-UHFFFAOYSA-N
XLogP4.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one
CID 149366041
1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one
CID 159249472
(3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one
CID 159828519
(3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one
CID 159027732
N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide
CID 123137607
4-(2,3-dihydro-1-benzofuran-4-yl)-1-[2-[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]ethyl]piperidine
CID 149456031
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid
CID 22725270
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol
CID 125482847
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanol
CID 10683038
4-(1,3-benzodioxol-4-yl)-1-(2-spiro[2.5]octan-6-ylethyl)piperidine
CID 152987791
1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine
CID 51170901
2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone
CID 159649883

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine?
The IUPAC name of 1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine (CID 158085168) is 1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine.
What is the SMILES notation for 1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine?
The canonical SMILES for 1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine is O=S(=O)(CC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccccc1.
What is the InChIKey of 1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine?
The InChIKey is FNKSBJJBLBJNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4S/c29-33(30,23-5-2-1-3-6-23)19-22-11-9-21(10-12-22)13-14-27-15-17-28(18-16-27)24-7-4-8-25-26(24)32-20-31-25/h1-8,21-22H,9-20H2.
What are the key properties of 1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine?
1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine has a molecular weight of 470.64 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine is sourced from PubChem (CID 158085168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).