1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine

C18H19ClN2O4S — CID 1131734

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19ClN2O4S/c19-15-2-4-16(5-3-15)26(22,23)21-9-7-20(8-10-21)12-14-1-6-17-18(11-14)25-13-24-17/h1-6,11H,7-10,12-13H2
InChIKeyXDPLINGRRZIOKT-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.58
Rot. Bonds4

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

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine (PubChem CID 1131734) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
PubChem CID1131734
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19ClN2O4S/c19-15-2-4-16(5-3-15)26(22,23)21-9-7-20(8-10-21)12-14-1-6-17-18(11-14)25-13-24-17/h1-6,11H,7-10,12-13H2
InChIKeyXDPLINGRRZIOKT-UHFFFAOYSA-N
XLogP2.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1442166
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine
CID 6491446
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 3447627
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 4082151
1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 25410614
1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine
CID 57430503
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole
CID 22583473
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 78795718
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine
CID 46633503
1-[(3-bromo-4-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 60523569

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine (CID 1131734) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine is O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine?
The InChIKey is XDPLINGRRZIOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c19-15-2-4-16(5-3-15)26(22,23)21-9-7-20(8-10-21)12-14-1-6-17-18(11-14)25-13-24-17/h1-6,11H,7-10,12-13H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine has a molecular weight of 394.88 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine is sourced from PubChem (CID 1131734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).