methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate

C18H22N2O5S — CID 8742717

IUPACmethyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)o1
InChIInChI=1S/C18H22N2O5S/c1-14-3-6-16(7-4-14)26(22,23)20-11-9-19(10-12-20)13-15-5-8-17(25-15)18(21)24-2/h3-8H,9-13H2,1-2H3
InChIKeyGYCPVTDEZICDFJ-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.88
Rot. Bonds5

About methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate (PubChem CID 8742717) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate
PubChem CID8742717
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Namemethyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)o1
InChIInChI=1S/C18H22N2O5S/c1-14-3-6-16(7-4-14)26(22,23)20-11-9-19(10-12-20)13-15-5-8-17(25-15)18(21)24-2/h3-8H,9-13H2,1-2H3
InChIKeyGYCPVTDEZICDFJ-UHFFFAOYSA-N
XLogP1.88
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
CID 28635499
N-(2-methoxyethyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918870
methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 38105840
methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate
CID 55911424
methyl 5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]furan-2-carboxylate
CID 8689991
methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43924419
methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3753076
N-(4-methoxyphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 34684171
1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 1131702
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 110366401
(5-methoxycarbonylfuran-2-yl)methyl 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
CID 31226393
methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate
CID 8591079

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate (CID 8742717) is methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)o1.
What is the InChIKey of methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is GYCPVTDEZICDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-14-3-6-16(7-4-14)26(22,23)20-11-9-19(10-12-20)13-15-5-8-17(25-15)18(21)24-2/h3-8H,9-13H2,1-2H3.
What are the key properties of methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 8742717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).