1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine

C21H26N2O5S — CID 1088784

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1C
InChIInChI=1S/C21H26N2O5S/c1-15-16(2)21(7-6-18(15)26-3)29(24,25)23-10-8-22(9-11-23)13-17-4-5-19-20(12-17)28-14-27-19/h4-7,12H,8-11,13-14H2,1-3H3
InChIKeyULGOBANWVDIKJQ-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.55
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine (PubChem CID 1088784) 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-methoxy-2,3-dimethylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
PubChem CID1088784
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1C
InChIInChI=1S/C21H26N2O5S/c1-15-16(2)21(7-6-18(15)26-3)29(24,25)23-10-8-22(9-11-23)13-17-4-5-19-20(12-17)28-14-27-19/h4-7,12H,8-11,13-14H2,1-3H3
InChIKeyULGOBANWVDIKJQ-UHFFFAOYSA-N
XLogP2.55
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine
CID 6499747
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine
CID 6491446
1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one
CID 43908177
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 1263753
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 110823542
methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate
CID 51052816
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine
CID 35315223
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxy-5-methylanilino)ethanone
CID 109003969
1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane
CID 6472720
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 4140904

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine (CID 1088784) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine is COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine?
The InChIKey is ULGOBANWVDIKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15-16(2)21(7-6-18(15)26-3)29(24,25)23-10-8-22(9-11-23)13-17-4-5-19-20(12-17)28-14-27-19/h4-7,12H,8-11,13-14H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine has a molecular weight of 418.52 g/mol, XLogP of 2.55, 5 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-methoxy-2,3-dimethylphenyl)sulfonylpiperazine is sourced from PubChem (CID 1088784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).