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Methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate

C28H31N3O5S — CID 43922648

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2cccc(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2)c1
InChIInChI=1S/C28H31N3O5S/c1-20-7-11-25(12-8-20)37(34,35)31-15-13-30(14-16-31)19-22-5-4-6-23(17-22)27(32)29-26-18-24(28(33)36-3)10-9-21(26)2/h4-12,17-18H,13-16,19H2,1-3H3,(H,29,32)
InChIKeySJQJHPHOEVVPPH-UHFFFAOYSA-N
MW521.64 g/mol
LogP3.85
Rot. Bonds7

About Methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate

Methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate (PubChem CID 43922648) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound NameMethyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
PubChem CID43922648
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Namemethyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2cccc(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2)c1
InChIInChI=1S/C28H31N3O5S/c1-20-7-11-25(12-8-20)37(34,35)31-15-13-30(14-16-31)19-22-5-4-6-23(17-22)27(32)29-26-18-24(28(33)36-3)10-9-21(26)2/h4-12,17-18H,13-16,19H2,1-3H3,(H,29,32)
InChIKeySJQJHPHOEVVPPH-UHFFFAOYSA-N
XLogP3.85
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate?
The IUPAC name of Methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate (CID 43922648) is methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate.
What is the SMILES notation for Methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate?
The canonical SMILES for Methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)c2cccc(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2)c1.
What is the InChIKey of Methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate?
The InChIKey is SJQJHPHOEVVPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-20-7-11-25(12-8-20)37(34,35)31-15-13-30(14-16-31)19-22-5-4-6-23(17-22)27(32)29-26-18-24(28(33)36-3)10-9-21(26)2/h4-12,17-18H,13-16,19H2,1-3H3,(H,29,32).
What are the key properties of Methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate?
Methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate has a molecular weight of 521.64 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 43922648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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