methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate

C17H19ClN2O5S — CID 120776778

IUPACmethyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCNCC2c2cccc(Cl)c2)c(C)o1
InChIInChI=1S/C17H19ClN2O5S/c1-11-16(9-15(25-11)17(21)24-2)26(22,23)20-7-6-19-10-14(20)12-4-3-5-13(18)8-12/h3-5,8-9,14,19H,6-7,10H2,1-2H3
InChIKeyOJGVBVAEMDFLAI-UHFFFAOYSA-N
MW398.87 g/mol
LogP2.36
Rot. Bonds4

About methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate

methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate (PubChem CID 120776778) has the molecular formula C17H19ClN2O5S and a molecular weight of 398.87 g/mol. Its IUPAC name is methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate
PubChem CID120776778
Molecular FormulaC17H19ClN2O5S
Molecular Weight398.87 g/mol
Exact Mass398.07
IUPAC Namemethyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCNCC2c2cccc(Cl)c2)c(C)o1
InChIInChI=1S/C17H19ClN2O5S/c1-11-16(9-15(25-11)17(21)24-2)26(22,23)20-7-6-19-10-14(20)12-4-3-5-13(18)8-12/h3-5,8-9,14,19H,6-7,10H2,1-2H3
InChIKeyOJGVBVAEMDFLAI-UHFFFAOYSA-N
XLogP2.36
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride
CID 120764459
methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 120777003
2-(3-chlorophenyl)-1-(2,6-dimethoxyphenyl)sulfonylpiperazine
CID 120776752
methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 120764505
1-(benzenesulfonyl)-2-(3-chlorophenyl)piperazine
CID 120776858
2-(3-chlorophenyl)-1-(2,3-difluorophenyl)sulfonylpiperazine;hydrochloride
CID 120777039
4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 120776845
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
5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 120776788
5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzamide
CID 120776834
2-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperazine;hydrochloride
CID 120776793

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate?
The IUPAC name of methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate (CID 120776778) is methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate?
The canonical SMILES for methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCNCC2c2cccc(Cl)c2)c(C)o1.
What is the InChIKey of methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate?
The InChIKey is OJGVBVAEMDFLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5S/c1-11-16(9-15(25-11)17(21)24-2)26(22,23)20-7-6-19-10-14(20)12-4-3-5-13(18)8-12/h3-5,8-9,14,19H,6-7,10H2,1-2H3.
What are the key properties of methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate?
methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate has a molecular weight of 398.87 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate is sourced from PubChem (CID 120776778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).