methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate

C28H31N3O5S — CID 43924419

IUPACmethyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)c1C
InChIInChI=1S/C28H31N3O5S/c1-20-7-13-24(14-8-20)37(34,35)31-17-15-30(16-18-31)19-22-9-11-23(12-10-22)27(32)29-26-6-4-5-25(21(26)2)28(33)36-3/h4-14H,15-19H2,1-3H3,(H,29,32)
InChIKeyLZPGQPYOAVKGTR-UHFFFAOYSA-N
MW521.64 g/mol
LogP3.85
Rot. Bonds7

About methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate

methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate (PubChem CID 43924419) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
PubChem CID43924419
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Namemethyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)c1C
InChIInChI=1S/C28H31N3O5S/c1-20-7-13-24(14-8-20)37(34,35)31-17-15-30(16-18-31)19-22-9-11-23(12-10-22)27(32)29-26-6-4-5-25(21(26)2)28(33)36-3/h4-14H,15-19H2,1-3H3,(H,29,32)
InChIKeyLZPGQPYOAVKGTR-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 2-methyl-3-[[4-[[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
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2-propan-2-ylphenyl)benzamide
CID 43923946
methyl 2-methyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoate
CID 43924425
methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43922648
N-(4-methoxyphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 34684171
N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43923865
N-(2-methoxyethyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918870
methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43920302
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43924057
N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43925538
methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
CID 28635499
N-(3,4-difluorophenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 38095674

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate (CID 43924419) is methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)c1C.
What is the InChIKey of methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate?
The InChIKey is LZPGQPYOAVKGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-20-7-13-24(14-8-20)37(34,35)31-17-15-30(16-18-31)19-22-9-11-23(12-10-22)27(32)29-26-6-4-5-25(21(26)2)28(33)36-3/h4-14H,15-19H2,1-3H3,(H,29,32).
What are the key properties of methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate?
methyl 2-methyl-3-[[4-[[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 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 43924419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).