methyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate

C25H28N2O4S2 — CID 16956730

IUPACmethyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2cccc(C)c2)C(C)C1
InChIInChI=1S/C25H28N2O4S2/c1-17-8-10-20(11-9-17)22-16-32-23(25(28)31-4)24(22)33(29,30)26-12-13-27(19(3)15-26)21-7-5-6-18(2)14-21/h5-11,14,16,19H,12-13,15H2,1-4H3
InChIKeyKCPQKHRRPIGBOI-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.72
Rot. Bonds5

About methyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate

methyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 16956730) has the molecular formula C25H28N2O4S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is methyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID16956730
Molecular FormulaC25H28N2O4S2
Molecular Weight484.64 g/mol
Exact Mass484.15
IUPAC Namemethyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2cccc(C)c2)C(C)C1
InChIInChI=1S/C25H28N2O4S2/c1-17-8-10-20(11-9-17)22-16-32-23(25(28)31-4)24(22)33(29,30)26-12-13-27(19(3)15-26)21-7-5-6-18(2)14-21/h5-11,14,16,19H,12-13,15H2,1-4H3
InChIKeyKCPQKHRRPIGBOI-UHFFFAOYSA-N
XLogP4.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate (CID 16956730) is methyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate is COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2cccc(C)c2)C(C)C1.
What is the InChIKey of methyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is KCPQKHRRPIGBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S2/c1-17-8-10-20(11-9-17)22-16-32-23(25(28)31-4)24(22)33(29,30)26-12-13-27(19(3)15-26)21-7-5-6-18(2)14-21/h5-11,14,16,19H,12-13,15H2,1-4H3.
What are the key properties of methyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate?
methyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 484.64 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 16956730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).