methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate

C17H19FN2O4S2 — CID 120876756

IUPACmethyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C17H19FN2O4S2/c1-11-10-25-15(17(21)24-2)16(11)26(22,23)20-7-6-19-9-14(20)12-4-3-5-13(18)8-12/h3-5,8,10,14,19H,6-7,9H2,1-2H3
InChIKeyJTFAIBKLQGGBHZ-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.32
Rot. Bonds4

About methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate

methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate (PubChem CID 120876756) has the molecular formula C17H19FN2O4S2 and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
PubChem CID120876756
Molecular FormulaC17H19FN2O4S2
Molecular Weight398.48 g/mol
Exact Mass398.08
IUPAC Namemethyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C17H19FN2O4S2/c1-11-10-25-15(17(21)24-2)16(11)26(22,23)20-7-6-19-9-14(20)12-4-3-5-13(18)8-12/h3-5,8,10,14,19H,6-7,9H2,1-2H3
InChIKeyJTFAIBKLQGGBHZ-UHFFFAOYSA-N
XLogP2.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 120764505
methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 120764903
methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120764590
1-(2,6-dimethoxyphenyl)sulfonyl-2-(3-fluorophenyl)piperazine
CID 120764422
methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride
CID 120764459
1-(2,3-dimethyl-6-nitrophenyl)sulfonyl-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120764483
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(3-fluorophenyl)piperazine
CID 120764645
methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate
CID 120764675
3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile
CID 120764745
N-[4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 120764702
2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)sulfonylpiperazine
CID 120764749
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-(3-fluorophenyl)piperazine
CID 120764715

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate (CID 120876756) is methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1S(=O)(=O)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate?
The InChIKey is JTFAIBKLQGGBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4S2/c1-11-10-25-15(17(21)24-2)16(11)26(22,23)20-7-6-19-9-14(20)12-4-3-5-13(18)8-12/h3-5,8,10,14,19H,6-7,9H2,1-2H3.
What are the key properties of methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate?
methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 120876756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).