1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C16H22IN5O2S — CID 110968811

IUPAC1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCc1ccccc1NS(C)(=O)=O.I
InChIInChI=1S/C16H21N5O2S.HI/c1-17-16(20-12-14-8-5-6-10-18-14)19-11-13-7-3-4-9-15(13)21-24(2,22)23;/h3-10,21H,11-12H2,1-2H3,(H2,17,19,20);1H
InChIKeyPFUMEAJFODAOKW-UHFFFAOYSA-N
MW475.36 g/mol
LogP1.94
Rot. Bonds6

About 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110968811) has the molecular formula C16H22IN5O2S and a molecular weight of 475.36 g/mol. Its IUPAC name is 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110968811
Molecular FormulaC16H22IN5O2S
Molecular Weight475.36 g/mol
Exact Mass475.05
IUPAC Name1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCc1ccccc1NS(C)(=O)=O.I
InChIInChI=1S/C16H21N5O2S.HI/c1-17-16(20-12-14-8-5-6-10-18-14)19-11-13-7-3-4-9-15(13)21-24(2,22)23;/h3-10,21H,11-12H2,1-2H3,(H2,17,19,20);1H
InChIKeyPFUMEAJFODAOKW-UHFFFAOYSA-N
XLogP1.94
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 51.94
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-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 110953016
1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111175069
2-methyl-1-[(2-methylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970324
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 75364847
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257573
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001180
1-(2-tert-butylsulfonylethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111573862
1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111197571
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611729
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967471
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420592
1-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111608135

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110968811) is 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccccn1)NCc1ccccc1NS(C)(=O)=O.I.
What is the InChIKey of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PFUMEAJFODAOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S.HI/c1-17-16(20-12-14-8-5-6-10-18-14)19-11-13-7-3-4-9-15(13)21-24(2,22)23;/h3-10,21H,11-12H2,1-2H3,(H2,17,19,20);1H.
What are the key properties of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 475.36 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110968811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).