ethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate

C25H27ClN4O5S — CID 22421342

IUPACethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCN=C3N3CCN(c4cccc(Cl)c4)CC3)cc2c1C
InChIInChI=1S/C25H27ClN4O5S/c1-3-34-24(31)23-17(2)21-16-20(7-8-22(21)35-23)36(32,33)30-10-9-27-25(30)29-13-11-28(12-14-29)19-6-4-5-18(26)15-19/h4-8,15-16H,3,9-14H2,1-2H3
InChIKeyBUHLZAGNQKIRTL-UHFFFAOYSA-N
MW531.03 g/mol
LogP3.75
Rot. Bonds5

About ethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 22421342) has the molecular formula C25H27ClN4O5S and a molecular weight of 531.03 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate
PubChem CID22421342
Molecular FormulaC25H27ClN4O5S
Molecular Weight531.03 g/mol
Exact Mass530.14
IUPAC Nameethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCN=C3N3CCN(c4cccc(Cl)c4)CC3)cc2c1C
InChIInChI=1S/C25H27ClN4O5S/c1-3-34-24(31)23-17(2)21-16-20(7-8-22(21)35-23)36(32,33)30-10-9-27-25(30)29-13-11-28(12-14-29)19-6-4-5-18(26)15-19/h4-8,15-16H,3,9-14H2,1-2H3
InChIKeyBUHLZAGNQKIRTL-UHFFFAOYSA-N
XLogP3.75
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.03
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate (CID 22421342) is ethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCN=C3N3CCN(c4cccc(Cl)c4)CC3)cc2c1C.
What is the InChIKey of ethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is BUHLZAGNQKIRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O5S/c1-3-34-24(31)23-17(2)21-16-20(7-8-22(21)35-23)36(32,33)30-10-9-27-25(30)29-13-11-28(12-14-29)19-6-4-5-18(26)15-19/h4-8,15-16H,3,9-14H2,1-2H3.
What are the key properties of ethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 531.03 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4,5-dihydroimidazol-1-yl]sulfonyl]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 22421342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).