1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine

C24H23ClN2O6S2 — CID 57430503

IUPAC1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine
SMILESO=S(=O)(c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C24H23ClN2O6S2/c25-21-8-7-20(34(28,29)19-4-2-1-3-5-19)15-24(21)35(30,31)27-12-10-26(11-13-27)16-18-6-9-22-23(14-18)33-17-32-22/h1-9,14-15H,10-13,16-17H2
InChIKeyKFJSUVIVVONEMW-UHFFFAOYSA-N
MW535.04 g/mol
LogP3.41
Rot. Bonds6

About 1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine

1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine (PubChem CID 57430503) has the molecular formula C24H23ClN2O6S2 and a molecular weight of 535.04 g/mol. Its IUPAC name is 1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine
PubChem CID57430503
Molecular FormulaC24H23ClN2O6S2
Molecular Weight535.04 g/mol
Exact Mass534.07
IUPAC Name1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine
SMILESO=S(=O)(c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C24H23ClN2O6S2/c25-21-8-7-20(34(28,29)19-4-2-1-3-5-19)15-24(21)35(30,31)27-12-10-26(11-13-27)16-18-6-9-22-23(14-18)33-17-32-22/h1-9,14-15H,10-13,16-17H2
InChIKeyKFJSUVIVVONEMW-UHFFFAOYSA-N
XLogP3.41
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.04
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 110823542
4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine
CID 57430502
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1442166
4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine
CID 46086954
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 4082151
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine
CID 46633503
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 4140904
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 1263753
1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 25410614
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine
CID 6499747

Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine?
The IUPAC name of 1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine (CID 57430503) is 1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine.
What is the SMILES notation for 1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine?
The canonical SMILES for 1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine is O=S(=O)(c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine?
The InChIKey is KFJSUVIVVONEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O6S2/c25-21-8-7-20(34(28,29)19-4-2-1-3-5-19)15-24(21)35(30,31)27-12-10-26(11-13-27)16-18-6-9-22-23(14-18)33-17-32-22/h1-9,14-15H,10-13,16-17H2.
What are the key properties of 1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine?
1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine has a molecular weight of 535.04 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine is sourced from PubChem (CID 57430503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).