methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate

C24H25N3O5S2 — CID 50928521

IUPACmethyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C24H25N3O5S2/c1-17-4-3-5-20(16-17)26-11-13-27(14-12-26)34(30,31)21-10-15-33-22(21)23(28)25-19-8-6-18(7-9-19)24(29)32-2/h3-10,15-16H,11-14H2,1-2H3,(H,25,28)
InChIKeyQJXWPLBKLATATK-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.61
Rot. Bonds6

About methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate

methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate (PubChem CID 50928521) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate
PubChem CID50928521
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Namemethyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C24H25N3O5S2/c1-17-4-3-5-20(16-17)26-11-13-27(14-12-26)34(30,31)21-10-15-33-22(21)23(28)25-19-8-6-18(7-9-19)24(29)32-2/h3-10,15-16H,11-14H2,1-2H3,(H,25,28)
InChIKeyQJXWPLBKLATATK-UHFFFAOYSA-N
XLogP3.61
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076897
N-(3,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 53076832
N-(3,4-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 27375353
N-butyl-3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076901
3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-N-(3-methylphenyl)thiophene-2-carboxamide
CID 53076938
methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate
CID 51263564
methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate
CID 11394069
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 53076837
methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate
CID 55804603
N-(3-cyanophenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 53076838
3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)thiophene-2-carboxamide
CID 53076940
N-(3,4-difluorophenyl)-3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076852

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate (CID 50928521) is methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)cc1.
What is the InChIKey of methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate?
The InChIKey is QJXWPLBKLATATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-17-4-3-5-20(16-17)26-11-13-27(14-12-26)34(30,31)21-10-15-33-22(21)23(28)25-19-8-6-18(7-9-19)24(29)32-2/h3-10,15-16H,11-14H2,1-2H3,(H,25,28).
What are the key properties of methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate?
methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate has a molecular weight of 499.61 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 50928521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).