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

C28H31N3O5S — CID 43922648

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

Analyze methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 38105840
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923750
methyl 4-methyl-3-[[3-(morpholin-4-ylmethyl)benzoyl]amino]benzoate
CID 30396966
N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43925538
methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43924419
N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43926137
N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43923588
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923749
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pyridin-3-ylbenzamide
CID 43921738
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43925574
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 43919286
methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 8757915

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).