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

C24H31N3O5S — CID 38101943

IUPACbutyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)cc1
InChIInChI=1S/C24H31N3O5S/c1-3-4-17-32-24(29)21-9-11-22(12-10-21)25-23(28)20-7-5-19(6-8-20)18-26-13-15-27(16-14-26)33(2,30)31/h5-12H,3-4,13-18H2,1-2H3,(H,25,28)
InChIKeySSFTXHXZEFANEM-UHFFFAOYSA-N
MW473.60 g/mol
LogP2.97
Rot. Bonds9

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

butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate (PubChem CID 38101943) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate
PubChem CID38101943
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Namebutyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)cc1
InChIInChI=1S/C24H31N3O5S/c1-3-4-17-32-24(29)21-9-11-22(12-10-21)25-23(28)20-7-5-19(6-8-20)18-26-13-15-27(16-14-26)33(2,30)31/h5-12H,3-4,13-18H2,1-2H3,(H,25,28)
InChIKeySSFTXHXZEFANEM-UHFFFAOYSA-N
XLogP2.97
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.97
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-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43925792
N-(4-chlorophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919467
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(4-propan-2-yloxyphenyl)benzamide
CID 38097965
N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919548
ethyl 4-[2-chloro-5-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]benzoate
CID 67372382
butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate
CID 45372259
4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide
CID 63572108
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-naphthalen-2-ylbenzamide
CID 43919630
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-propylbenzamide
CID 43924194
N-(3-chloro-4-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43922033
4-(2-chlorophenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 141171867

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate?
The IUPAC name of butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate (CID 38101943) is butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)cc1.
What is the InChIKey of butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate?
The InChIKey is SSFTXHXZEFANEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-3-4-17-32-24(29)21-9-11-22(12-10-21)25-23(28)20-7-5-19(6-8-20)18-26-13-15-27(16-14-26)33(2,30)31/h5-12H,3-4,13-18H2,1-2H3,(H,25,28).
What are the key properties of butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate?
butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate has a molecular weight of 473.60 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 38101943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).