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

C29H33N3O5S — CID 43925792

IUPACbutyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C29H33N3O5S/c1-2-3-21-37-29(34)25-13-15-26(16-14-25)30-28(33)24-11-9-23(10-12-24)22-31-17-19-32(20-18-31)38(35,36)27-7-5-4-6-8-27/h4-16H,2-3,17-22H2,1H3,(H,30,33)
InChIKeyGVXGBSJOTTUYKJ-UHFFFAOYSA-N
MW535.67 g/mol
LogP4.40
Rot. Bonds10

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

butyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate (PubChem CID 43925792) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is butyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
PubChem CID43925792
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC Namebutyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C29H33N3O5S/c1-2-3-21-37-29(34)25-13-15-26(16-14-25)30-28(33)24-11-9-23(10-12-24)22-31-17-19-32(20-18-31)38(35,36)27-7-5-4-6-8-27/h4-16H,2-3,17-22H2,1H3,(H,30,33)
InChIKeyGVXGBSJOTTUYKJ-UHFFFAOYSA-N
XLogP4.40
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate
CID 38101943
methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43920302
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71903002
ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate
CID 46777146
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
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925178
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-[(2S)-3-methylbutan-2-yl]benzamide
CID 100565556

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate?
The IUPAC name of butyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate (CID 43925792) is butyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of butyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate?
The InChIKey is GVXGBSJOTTUYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-2-3-21-37-29(34)25-13-15-26(16-14-25)30-28(33)24-11-9-23(10-12-24)22-31-17-19-32(20-18-31)38(35,36)27-7-5-4-6-8-27/h4-16H,2-3,17-22H2,1H3,(H,30,33).
What are the key properties of butyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate?
butyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate has a molecular weight of 535.67 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 43925792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).