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

C27H29N3O5S — CID 38105840

IUPACmethyl 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)c1
InChIInChI=1S/C27H29N3O5S/c1-20-6-12-25(13-7-20)36(33,34)30-16-14-29(15-17-30)19-21-8-10-22(11-9-21)26(31)28-24-5-3-4-23(18-24)27(32)35-2/h3-13,18H,14-17,19H2,1-2H3,(H,28,31)
InChIKeyUKLNZTDLQSJEHI-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.54
Rot. Bonds7

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

methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate (PubChem CID 38105840) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
PubChem CID38105840
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Namemethyl 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)c1
InChIInChI=1S/C27H29N3O5S/c1-20-6-12-25(13-7-20)36(33,34)30-16-14-29(15-17-30)19-21-8-10-22(11-9-21)26(31)28-24-5-3-4-23(18-24)27(32)35-2/h3-13,18H,14-17,19H2,1-2H3,(H,28,31)
InChIKeyUKLNZTDLQSJEHI-UHFFFAOYSA-N
XLogP3.54
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43924419
methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43920302
N-(3,4-difluorophenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 38095674
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-bromophenyl)benzamide
CID 43919510
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71903002
N-(2-methoxyethyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918870
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methylphenyl)benzamide
CID 43919042
N-(3-methylphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919041
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pyridin-3-ylbenzamide
CID 43921738
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate (CID 38105840) is methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate?
The canonical SMILES for 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)c1.
What is the InChIKey of methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate?
The InChIKey is UKLNZTDLQSJEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-20-6-12-25(13-7-20)36(33,34)30-16-14-29(15-17-30)19-21-8-10-22(11-9-21)26(31)28-24-5-3-4-23(18-24)27(32)35-2/h3-13,18H,14-17,19H2,1-2H3,(H,28,31).
What are the key properties of methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate?
methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate has a molecular weight of 507.61 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 38105840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).