ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate

C22H29N3O6S — CID 20938529

IUPACethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)n(C)c1C
InChIInChI=1S/C22H29N3O6S/c1-5-29-22(26)20-15(2)23(4)16(3)21(20)32(27,28)25-10-8-24(9-11-25)13-17-6-7-18-19(12-17)31-14-30-18/h6-7,12H,5,8-11,13-14H2,1-4H3
InChIKeyAKQPCDZDGBWDJT-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.05
Rot. Bonds6

About ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate

ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (PubChem CID 20938529) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
PubChem CID20938529
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Nameethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)n(C)c1C
InChIInChI=1S/C22H29N3O6S/c1-5-29-22(26)20-15(2)23(4)16(3)21(20)32(27,28)25-10-8-24(9-11-25)13-17-6-7-18-19(12-17)31-14-30-18/h6-7,12H,5,8-11,13-14H2,1-4H3
InChIKeyAKQPCDZDGBWDJT-UHFFFAOYSA-N
XLogP2.05
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 22586065
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 1263753
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide
CID 6616832
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 110823542
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
CID 1088784
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine
CID 6499747
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-chlorophenyl)sulfonylpiperazine
CID 1131734
1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine
CID 17375846
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (CID 20938529) is ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)n(C)c1C.
What is the InChIKey of ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The InChIKey is AKQPCDZDGBWDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-5-29-22(26)20-15(2)23(4)16(3)21(20)32(27,28)25-10-8-24(9-11-25)13-17-6-7-18-19(12-17)31-14-30-18/h6-7,12H,5,8-11,13-14H2,1-4H3.
What are the key properties of ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is sourced from PubChem (CID 20938529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).