4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide

C20H26FN5O2S — CID 111043812

IUPAC4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide
SMILESCc1ccc(S(=O)(=O)NCC/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H26FN5O2S/c1-16-2-8-19(9-3-16)29(27,28)24-11-10-23-20(22)26-14-12-25(13-15-26)18-6-4-17(21)5-7-18/h2-9,24H,10-15H2,1H3,(H2,22,23)
InChIKeyYQTIJKHHSCBVLH-UHFFFAOYSA-N
MW419.53 g/mol
LogP1.55
Rot. Bonds6

About 4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide

4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide (PubChem CID 111043812) has the molecular formula C20H26FN5O2S and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide
PubChem CID111043812
Molecular FormulaC20H26FN5O2S
Molecular Weight419.53 g/mol
Exact Mass419.18
IUPAC Name4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide
SMILESCc1ccc(S(=O)(=O)NCC/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H26FN5O2S/c1-16-2-8-19(9-3-16)29(27,28)24-11-10-23-20(22)26-14-12-25(13-15-26)18-6-4-17(21)5-7-18/h2-9,24H,10-15H2,1H3,(H2,22,23)
InChIKeyYQTIJKHHSCBVLH-UHFFFAOYSA-N
XLogP1.55
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-1-carboximidamide
CID 111043818
4-methyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 110920727
N'-[3-(ethylsulfonylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111093532
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
N'-[2-(4-ethylpiperazin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111057246
3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 111068257
4-(4-fluorophenyl)-N'-(2-methyl-2-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111752144
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone
CID 6459911
methyl 5-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111086172
tert-butyl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111804949
4-fluoro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890263

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide (CID 111043812) is 4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide is Cc1ccc(S(=O)(=O)NCC/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide?
The InChIKey is YQTIJKHHSCBVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2S/c1-16-2-8-19(9-3-16)29(27,28)24-11-10-23-20(22)26-14-12-25(13-15-26)18-6-4-17(21)5-7-18/h2-9,24H,10-15H2,1H3,(H2,22,23).
What are the key properties of 4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide?
4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide has a molecular weight of 419.53 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111043812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).