1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine

C22H27FN2O4S — CID 25444106

IUPAC1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine
SMILESCCOc1cc2c(cc1CN1CCN(S(=O)(=O)c3ccccc3F)CC1)O[C@H](C)C2
InChIInChI=1S/C22H27FN2O4S/c1-3-28-20-13-17-12-16(2)29-21(17)14-18(20)15-24-8-10-25(11-9-24)30(26,27)22-7-5-4-6-19(22)23/h4-7,13-14,16H,3,8-12,15H2,1-2H3/t16-/m1/s1
InChIKeyMFHWBLGCJGDCOL-MRXNPFEDSA-N
MW434.53 g/mol
LogP3.05
Rot. Bonds6

About 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine

1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine (PubChem CID 25444106) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine
PubChem CID25444106
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Name1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine
SMILESCCOc1cc2c(cc1CN1CCN(S(=O)(=O)c3ccccc3F)CC1)O[C@H](C)C2
InChIInChI=1S/C22H27FN2O4S/c1-3-28-20-13-17-12-16(2)29-21(17)14-18(20)15-24-8-10-25(11-9-24)30(26,27)22-7-5-4-6-19(22)23/h4-7,13-14,16H,3,8-12,15H2,1-2H3/t16-/m1/s1
InChIKeyMFHWBLGCJGDCOL-MRXNPFEDSA-N
XLogP3.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine with MolForge

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Related Compounds

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane
CID 78860974
1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone
CID 95348368
2-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 78827696
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24557070
2-[1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperidin-4-yl]acetamide
CID 129370811
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-propan-2-ylpiperidin-4-amine
CID 126772238
1-[(2-fluorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 8749281
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 24557397
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]piperidin-3-ol
CID 110882083
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]aniline
CID 43189981
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate
CID 102620688
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 9190068

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine (CID 25444106) is 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine is CCOc1cc2c(cc1CN1CCN(S(=O)(=O)c3ccccc3F)CC1)O[C@H](C)C2.
What is the InChIKey of 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine?
The InChIKey is MFHWBLGCJGDCOL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-3-28-20-13-17-12-16(2)29-21(17)14-18(20)15-24-8-10-25(11-9-24)30(26,27)22-7-5-4-6-19(22)23/h4-7,13-14,16H,3,8-12,15H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine?
1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine has a molecular weight of 434.53 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 25444106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).