1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea

C21H28ClN5O3S — CID 160562971

IUPAC1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NCCCN2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H28ClN5O3S/c22-18-4-2-17(3-5-18)16-27-14-12-26(13-15-27)11-1-10-24-21(28)25-19-6-8-20(9-7-19)31(23,29)30/h2-9H,1,10-16H2,(H2,23,29,30)(H2,24,25,28)
InChIKeyQZOFMAHTTSSFNZ-UHFFFAOYSA-N
MW466.01 g/mol
LogP2.32
Rot. Bonds8

About 1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea

1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea (PubChem CID 160562971) has the molecular formula C21H28ClN5O3S and a molecular weight of 466.01 g/mol. Its IUPAC name is 1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea
PubChem CID160562971
Molecular FormulaC21H28ClN5O3S
Molecular Weight466.01 g/mol
Exact Mass465.16
IUPAC Name1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NCCCN2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H28ClN5O3S/c22-18-4-2-17(3-5-18)16-27-14-12-26(13-15-27)11-1-10-24-21(28)25-19-6-8-20(9-7-19)31(23,29)30/h2-9H,1,10-16H2,(H2,23,29,30)(H2,24,25,28)
InChIKeyQZOFMAHTTSSFNZ-UHFFFAOYSA-N
XLogP2.32
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1130083
4-[(4-chlorophenyl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carboxamide
CID 24650997
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4-sulfamoylphenyl)acetamide
CID 56546473
1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea
CID 161339575
1-(4-chlorophenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430326
1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride
CID 161339574
1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride
CID 70411215
1-(4-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 27733890
1-phenyl-3-[3-(4-sulfamoylphenyl)propyl]urea
CID 110293756
1-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468
1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62991029
1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]thiourea
CID 17382313

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea (CID 160562971) is 1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)NCCCN2CCN(Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is QZOFMAHTTSSFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O3S/c22-18-4-2-17(3-5-18)16-27-14-12-26(13-15-27)11-1-10-24-21(28)25-19-6-8-20(9-7-19)31(23,29)30/h2-9H,1,10-16H2,(H2,23,29,30)(H2,24,25,28).
What are the key properties of 1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea?
1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 466.01 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 160562971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).