N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide

C20H27N5O2S — CID 110960955

IUPACN'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(S(=O)(=O)NC)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H27N5O2S/c1-21-20(23-16-17-7-6-10-19(15-17)28(26,27)22-2)25-13-11-24(12-14-25)18-8-4-3-5-9-18/h3-10,15,22H,11-14,16H2,1-2H3,(H,21,23)
InChIKeyUOHKSMFZOFBVGH-UHFFFAOYSA-N
MW401.54 g/mol
LogP1.49
Rot. Bonds5

About N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide

N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide (PubChem CID 110960955) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
PubChem CID110960955
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC NameN'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(S(=O)(=O)NC)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H27N5O2S/c1-21-20(23-16-17-7-6-10-19(15-17)28(26,27)22-2)25-13-11-24(12-14-25)18-8-4-3-5-9-18/h3-10,15,22H,11-14,16H2,1-2H3,(H,21,23)
InChIKeyUOHKSMFZOFBVGH-UHFFFAOYSA-N
XLogP1.49
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961646
3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725630
N-[(3-fluorophenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962144
N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962158
N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 110961855
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110915238
4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960184
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961518
4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186550
4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133200
N-ethyl-4-(4-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165542
N'-methyl-4-phenyl-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide
CID 110960745

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide (CID 110960955) is N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide is C/N=C(\NCc1cccc(S(=O)(=O)NC)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide?
The InChIKey is UOHKSMFZOFBVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-21-20(23-16-17-7-6-10-19(15-17)28(26,27)22-2)25-13-11-24(12-14-25)18-8-4-3-5-9-18/h3-10,15,22H,11-14,16H2,1-2H3,(H,21,23).
What are the key properties of N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide?
N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide has a molecular weight of 401.54 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 110960955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).