(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate

C24H29NO6S — CID 24557070

IUPAC(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCCOc1cc2c(cc1COC(=O)C1CCN(S(=O)(=O)c3ccccc3)CC1)OC(C)C2
InChIInChI=1S/C24H29NO6S/c1-3-29-22-14-19-13-17(2)31-23(19)15-20(22)16-30-24(26)18-9-11-25(12-10-18)32(27,28)21-7-5-4-6-8-21/h4-8,14-15,17-18H,3,9-13,16H2,1-2H3
InChIKeyOEMVWHCYGNBPKS-UHFFFAOYSA-N
MW459.56 g/mol
LogP3.55
Rot. Bonds7

About (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate

(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 24557070) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID24557070
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Name(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCCOc1cc2c(cc1COC(=O)C1CCN(S(=O)(=O)c3ccccc3)CC1)OC(C)C2
InChIInChI=1S/C24H29NO6S/c1-3-29-22-14-19-13-17(2)31-23(19)15-20(22)16-30-24(26)18-9-11-25(12-10-18)32(27,28)21-7-5-4-6-8-21/h4-8,14-15,17-18H,3,9-13,16H2,1-2H3
InChIKeyOEMVWHCYGNBPKS-UHFFFAOYSA-N
XLogP3.55
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate with MolForge

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Related Compounds

(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 24557397
(2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739799
1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 25444106
(2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 31400592
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl methanesulfonate
CID 102620688
N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 24529762
1-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]piperazin-1-yl]ethanone
CID 95348368
prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 51173015
(7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 28554247
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170883092
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934556

Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 24557070) is (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate is CCOc1cc2c(cc1COC(=O)C1CCN(S(=O)(=O)c3ccccc3)CC1)OC(C)C2.
What is the InChIKey of (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is OEMVWHCYGNBPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-3-29-22-14-19-13-17(2)31-23(19)15-20(22)16-30-24(26)18-9-11-25(12-10-18)32(27,28)21-7-5-4-6-8-21/h4-8,14-15,17-18H,3,9-13,16H2,1-2H3.
What are the key properties of (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 459.56 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 24557070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).