2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C16H20F3IN4O2S2 — CID 111295244

IUPAC2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1ccc(S(N)(=O)=O)s1.I
InChIInChI=1S/C16H19F3N4O2S2.HI/c1-21-15(23-10-13-6-7-14(26-13)27(20,24)25)22-9-8-11-2-4-12(5-3-11)16(17,18)19;/h2-7H,8-10H2,1H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeyPCBMUKPXMIDVGI-UHFFFAOYSA-N
MW548.39 g/mol
LogP2.94
Rot. Bonds6

About 2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111295244) has the molecular formula C16H20F3IN4O2S2 and a molecular weight of 548.39 g/mol. Its IUPAC name is 2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111295244
Molecular FormulaC16H20F3IN4O2S2
Molecular Weight548.39 g/mol
Exact Mass548.00
IUPAC Name2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1ccc(S(N)(=O)=O)s1.I
InChIInChI=1S/C16H19F3N4O2S2.HI/c1-21-15(23-10-13-6-7-14(26-13)27(20,24)25)22-9-8-11-2-4-12(5-3-11)16(17,18)19;/h2-7H,8-10H2,1H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeyPCBMUKPXMIDVGI-UHFFFAOYSA-N
XLogP2.94
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.39
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[(5-sulfamoylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420138
2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 110978327
4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111295390
2-methyl-1-propan-2-yl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111124758
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111264556
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295581
2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295714
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420879
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111774667
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111228953
N-ethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111295186
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295295

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111295244) is 2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1ccc(S(N)(=O)=O)s1.I.
What is the InChIKey of 2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is PCBMUKPXMIDVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2S2.HI/c1-21-15(23-10-13-6-7-14(26-13)27(20,24)25)22-9-8-11-2-4-12(5-3-11)16(17,18)19;/h2-7H,8-10H2,1H3,(H2,20,24,25)(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 548.39 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111295244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).