1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine

C18H23FN4O2S — CID 119131430

IUPAC1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1cccc(NS(C)(=O)=O)c1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C18H23FN4O2S/c1-20-18(23(2)13-15-7-4-8-16(19)10-15)21-12-14-6-5-9-17(11-14)22-26(3,24)25/h4-11,22H,12-13H2,1-3H3,(H,20,21)
InChIKeyNUUYJLLDKDCIRY-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.40
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine

1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine (PubChem CID 119131430) has the molecular formula C18H23FN4O2S and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine
PubChem CID119131430
Molecular FormulaC18H23FN4O2S
Molecular Weight378.47 g/mol
Exact Mass378.15
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1cccc(NS(C)(=O)=O)c1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C18H23FN4O2S/c1-20-18(23(2)13-15-7-4-8-16(19)10-15)21-12-14-6-5-9-17(11-14)22-26(3,24)25/h4-11,22H,12-13H2,1-3H3,(H,20,21)
InChIKeyNUUYJLLDKDCIRY-UHFFFAOYSA-N
XLogP2.40
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111286132
1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 119132073
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111285817
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111285901
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111285443
4-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111284949
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111285351
2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111285272
3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111286314
1-[4-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111286432
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111285531

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine (CID 119131430) is 1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine is C/N=C(/NCc1cccc(NS(C)(=O)=O)c1)N(C)Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine?
The InChIKey is NUUYJLLDKDCIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2S/c1-20-18(23(2)13-15-7-4-8-16(19)10-15)21-12-14-6-5-9-17(11-14)22-26(3,24)25/h4-11,22H,12-13H2,1-3H3,(H,20,21).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine?
1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine has a molecular weight of 378.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 119131430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).