ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate

C27H28ClN3O5S — CID 46777146

IUPACethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1Cl
InChIInChI=1S/C27H28ClN3O5S/c1-2-36-27(33)24-13-12-22(18-25(24)28)29-26(32)21-10-8-20(9-11-21)19-30-14-16-31(17-15-30)37(34,35)23-6-4-3-5-7-23/h3-13,18H,2,14-17,19H2,1H3,(H,29,32)
InChIKeyKCVXJJQBTIAFBS-UHFFFAOYSA-N
MW542.06 g/mol
LogP4.28
Rot. Bonds8

About ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate

ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate (PubChem CID 46777146) has the molecular formula C27H28ClN3O5S and a molecular weight of 542.06 g/mol. Its IUPAC name is ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate
PubChem CID46777146
Molecular FormulaC27H28ClN3O5S
Molecular Weight542.06 g/mol
Exact Mass541.14
IUPAC Nameethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1Cl
InChIInChI=1S/C27H28ClN3O5S/c1-2-36-27(33)24-13-12-22(18-25(24)28)29-26(32)21-10-8-20(9-11-21)19-30-14-16-31(17-15-30)37(34,35)23-6-4-3-5-7-23/h3-13,18H,2,14-17,19H2,1H3,(H,29,32)
InChIKeyKCVXJJQBTIAFBS-UHFFFAOYSA-N
XLogP4.28
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate with MolForge

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Related Compounds

4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-bromo-3-chlorophenyl)benzamide
CID 43924894
methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43920302
butyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43925792
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-naphthalen-2-ylbenzamide
CID 43919632
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-bromophenyl)benzamide
CID 43919510
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dichlorophenyl)benzamide
CID 38096110
ethyl 4-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-2-chlorobenzoate
CID 46763339
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71903002
ethyl 2-chloro-4-[[3-(morpholin-4-ylmethyl)benzoyl]amino]benzoate
CID 28565288
methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 38105840
ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 26945193
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
CID 43918409

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate?
The IUPAC name of ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate (CID 46777146) is ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1Cl.
What is the InChIKey of ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate?
The InChIKey is KCVXJJQBTIAFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O5S/c1-2-36-27(33)24-13-12-22(18-25(24)28)29-26(32)21-10-8-20(9-11-21)19-30-14-16-31(17-15-30)37(34,35)23-6-4-3-5-7-23/h3-13,18H,2,14-17,19H2,1H3,(H,29,32).
What are the key properties of ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate?
ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate has a molecular weight of 542.06 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 46777146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).