1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C16H26F3IN4O3S — CID 111856515

IUPAC1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCNS(C)(=O)=O)NCc1ccc(COCC(F)(F)F)cc1.I
InChIInChI=1S/C16H25F3N4O3S.HI/c1-20-15(21-8-3-9-23-27(2,24)25)22-10-13-4-6-14(7-5-13)11-26-12-16(17,18)19;/h4-7,23H,3,8-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyVMXDNLYPAAKIKS-UHFFFAOYSA-N
MW538.37 g/mol
LogP1.99
Rot. Bonds10

About 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111856515) has the molecular formula C16H26F3IN4O3S and a molecular weight of 538.37 g/mol. Its IUPAC name is 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111856515
Molecular FormulaC16H26F3IN4O3S
Molecular Weight538.37 g/mol
Exact Mass538.07
IUPAC Name1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCNS(C)(=O)=O)NCc1ccc(COCC(F)(F)F)cc1.I
InChIInChI=1S/C16H25F3N4O3S.HI/c1-20-15(21-8-3-9-23-27(2,24)25)22-10-13-4-6-14(7-5-13)11-26-12-16(17,18)19;/h4-7,23H,3,8-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyVMXDNLYPAAKIKS-UHFFFAOYSA-N
XLogP1.99
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.37
LogP ≤ 51.99
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999948
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111692331
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111999949
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871014
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111233520
ethyl 4-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]butanoate
CID 111857761
2-methyl-1-pent-3-enyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111587912
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856871
1-(3-cyclopentyloxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111858022
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111131175
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857081
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857478

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111856515) is 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCNS(C)(=O)=O)NCc1ccc(COCC(F)(F)F)cc1.I.
What is the InChIKey of 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VMXDNLYPAAKIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O3S.HI/c1-20-15(21-8-3-9-23-27(2,24)25)22-10-13-4-6-14(7-5-13)11-26-12-16(17,18)19;/h4-7,23H,3,8-12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 538.37 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111856515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).