1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide

C13H21ClFIN4O2S — CID 119131639

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCNS(C)(=O)=O)N(C)Cc1c(F)cccc1Cl.I
InChIInChI=1S/C13H20ClFN4O2S.HI/c1-16-13(17-7-8-18-22(3,20)21)19(2)9-10-11(14)5-4-6-12(10)15;/h4-6,18H,7-9H2,1-3H3,(H,16,17);1H
InChIKeyXRVTZASPCPPGQD-UHFFFAOYSA-N
MW478.76 g/mol
LogP1.65
Rot. Bonds6

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide

1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 119131639) has the molecular formula C13H21ClFIN4O2S and a molecular weight of 478.76 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID119131639
Molecular FormulaC13H21ClFIN4O2S
Molecular Weight478.76 g/mol
Exact Mass478.01
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCNS(C)(=O)=O)N(C)Cc1c(F)cccc1Cl.I
InChIInChI=1S/C13H20ClFN4O2S.HI/c1-16-13(17-7-8-18-22(3,20)21)19(2)9-10-11(14)5-4-6-12(10)15;/h4-6,18H,7-9H2,1-3H3,(H,16,17);1H
InChIKeyXRVTZASPCPPGQD-UHFFFAOYSA-N
XLogP1.65
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.76
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
CID 119131682
1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 119154795
N-[(2-chloro-6-fluorophenyl)methyl]-2-(methanesulfonamido)-N-methylbenzamide
CID 51162479
1-[2-(2-fluorophenoxy)ethyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine
CID 111419341
1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 119131656
1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 86778288
1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylimidazol-2-yl)methyl]guanidine
CID 119131664
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 119131674
1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111276322
2-chloro-N-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 111286143
N-[3-[(2-chloro-6-fluorophenyl)methylamino]propyl]methanesulfonamide
CID 103611732

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide (CID 119131639) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCNS(C)(=O)=O)N(C)Cc1c(F)cccc1Cl.I.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is XRVTZASPCPPGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN4O2S.HI/c1-16-13(17-7-8-18-22(3,20)21)19(2)9-10-11(14)5-4-6-12(10)15;/h4-6,18H,7-9H2,1-3H3,(H,16,17);1H.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide?
1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 478.76 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 119131639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).