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

C14H22F3IN4O3S — CID 111871014

IUPAC1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCNS(C)(=O)=O)NCc1ccc(OCC(F)(F)F)cc1.I
InChIInChI=1S/C14H21F3N4O3S.HI/c1-18-13(19-7-8-21-25(2,22)23)20-9-11-3-5-12(6-4-11)24-10-14(15,16)17;/h3-6,21H,7-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyPBVWBKCYAZDPAF-UHFFFAOYSA-N
MW510.32 g/mol
LogP1.46
Rot. Bonds8

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

1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111871014) has the molecular formula C14H22F3IN4O3S and a molecular weight of 510.32 g/mol. Its IUPAC name is 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111871014
Molecular FormulaC14H22F3IN4O3S
Molecular Weight510.32 g/mol
Exact Mass510.04
IUPAC Name1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCNS(C)(=O)=O)NCc1ccc(OCC(F)(F)F)cc1.I
InChIInChI=1S/C14H21F3N4O3S.HI/c1-18-13(19-7-8-21-25(2,22)23)20-9-11-3-5-12(6-4-11)24-10-14(15,16)17;/h3-6,21H,7-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyPBVWBKCYAZDPAF-UHFFFAOYSA-N
XLogP1.46
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.32
LogP ≤ 51.46
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

1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856515
1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111231619
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871031
1-(3-methoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973933
1-(3-butoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111239614
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111634778
1-[3-(dimethylamino)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871999
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871558
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871548
2-chloro-N-[2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111871989
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871035
2-cyclohexyl-N-[2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111870857

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111871014) is 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCNS(C)(=O)=O)NCc1ccc(OCC(F)(F)F)cc1.I.
What is the InChIKey of 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PBVWBKCYAZDPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O3S.HI/c1-18-13(19-7-8-21-25(2,22)23)20-9-11-3-5-12(6-4-11)24-10-14(15,16)17;/h3-6,21H,7-10H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 510.32 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111871014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).