methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate

C22H29N3O4S — CID 140904101

IUPACmethyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NCCCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H29N3O4S/c1-29-22(26)20-10-8-19(9-11-20)18-30(27,28)23-12-5-13-24-14-16-25(17-15-24)21-6-3-2-4-7-21/h2-4,6-11,23H,5,12-18H2,1H3
InChIKeyIFXUEXFNIAUEGX-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.10
Rot. Bonds9

About methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate

methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate (PubChem CID 140904101) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate
PubChem CID140904101
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Namemethyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NCCCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H29N3O4S/c1-29-22(26)20-10-8-19(9-11-20)18-30(27,28)23-12-5-13-24-14-16-25(17-15-24)21-6-3-2-4-7-21/h2-4,6-11,23H,5,12-18H2,1H3
InChIKeyIFXUEXFNIAUEGX-UHFFFAOYSA-N
XLogP2.10
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.10
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

methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate
CID 92675005
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate
CID 99972348
4-(methoxymethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 38448613
3-(4-methoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 42224410
1-(4-fluorophenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]methanesulfonamide
CID 42389081
methyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate
CID 43885410
3,4-dimethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224538
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-phenylbenzamide
CID 41277718
methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate
CID 95045239
1-(3-chlorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]methanesulfonamide
CID 42388921
methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate
CID 19936446
methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate (CID 140904101) is methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)NCCCN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate?
The InChIKey is IFXUEXFNIAUEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-29-22(26)20-10-8-19(9-11-20)18-30(27,28)23-12-5-13-24-14-16-25(17-15-24)21-6-3-2-4-7-21/h2-4,6-11,23H,5,12-18H2,1H3.
What are the key properties of methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate?
methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate has a molecular weight of 431.56 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate is sourced from PubChem (CID 140904101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).