methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate

C26H27N3O5S — CID 43920302

IUPACmethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C26H27N3O5S/c1-34-26(31)22-11-13-23(14-12-22)27-25(30)21-9-7-20(8-10-21)19-28-15-17-29(18-16-28)35(32,33)24-5-3-2-4-6-24/h2-14H,15-19H2,1H3,(H,27,30)
InChIKeyHHXDVLGBCNKBSG-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.23
Rot. Bonds7

About methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate

methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate (PubChem CID 43920302) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
PubChem CID43920302
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Namemethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C26H27N3O5S/c1-34-26(31)22-11-13-23(14-12-22)27-25(30)21-9-7-20(8-10-21)19-28-15-17-29(18-16-28)35(32,33)24-5-3-2-4-6-24/h2-14H,15-19H2,1H3,(H,27,30)
InChIKeyHHXDVLGBCNKBSG-UHFFFAOYSA-N
XLogP3.23
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43925792
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71903002
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-naphthalen-2-ylbenzamide
CID 43919632
4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71902996
methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 38105840
ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate
CID 46777146
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-bromo-3-chlorophenyl)benzamide
CID 43924894
N-(4-methoxyphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 34684171
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
CID 43918409
N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 140701304
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-bromophenyl)benzamide
CID 43919510
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-pyridin-3-ylbenzamide
CID 43921733

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate (CID 43920302) is methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate?
The InChIKey is HHXDVLGBCNKBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-34-26(31)22-11-13-23(14-12-22)27-25(30)21-9-7-20(8-10-21)19-28-15-17-29(18-16-28)35(32,33)24-5-3-2-4-6-24/h2-14H,15-19H2,1H3,(H,27,30).
What are the key properties of methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate?
methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate has a molecular weight of 493.59 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 43920302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).