methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate

C22H21FN2O5S2 — CID 16832196

IUPACmethyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C22H21FN2O5S2/c1-14(26)15-6-8-16(9-7-15)24-10-12-25(13-11-24)32(28,29)21-19-17(23)4-3-5-18(19)31-20(21)22(27)30-2/h3-9H,10-13H2,1-2H3
InChIKeyYNYLBBOBRDPWDR-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.54
Rot. Bonds5

About methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate

methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 16832196) has the molecular formula C22H21FN2O5S2 and a molecular weight of 476.55 g/mol. Its IUPAC name is methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID16832196
Molecular FormulaC22H21FN2O5S2
Molecular Weight476.55 g/mol
Exact Mass476.09
IUPAC Namemethyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C22H21FN2O5S2/c1-14(26)15-6-8-16(9-7-15)24-10-12-25(13-11-24)32(28,29)21-19-17(23)4-3-5-18(19)31-20(21)22(27)30-2/h3-9H,10-13H2,1-2H3
InChIKeyYNYLBBOBRDPWDR-UHFFFAOYSA-N
XLogP3.54
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 43008395
(4-fluoro-3-methoxy-1-benzothiophen-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 50845916
methyl 3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-4-phenylthiophene-2-carboxylate
CID 16813273
methyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate
CID 18591639
4-(4-acetylphenyl)-N-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113114215
methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078610
1-[4-[4-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone
CID 53057230
ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate
CID 9027675
methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078599
1-[3-fluoro-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 26541806
1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 31758345
1-(2-fluorophenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3799087

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate (CID 16832196) is methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1.
What is the InChIKey of methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is YNYLBBOBRDPWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5S2/c1-14(26)15-6-8-16(9-7-15)24-10-12-25(13-11-24)32(28,29)21-19-17(23)4-3-5-18(19)31-20(21)22(27)30-2/h3-9H,10-13H2,1-2H3.
What are the key properties of methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate?
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16832196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).