1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine

C19H25FN4O3S — CID 111681328

IUPAC1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1ccccc1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C19H25FN4O3S/c1-15(27-17-8-6-7-16(20)13-17)14-23-19(21-2)22-11-12-24-28(25,26)18-9-4-3-5-10-18/h3-10,13,15,24H,11-12,14H2,1-2H3,(H2,21,22,23)
InChIKeyNBZHFNGKXSAFKL-UHFFFAOYSA-N
MW408.50 g/mol
LogP1.74
Rot. Bonds9

About 1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine

1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 111681328) has the molecular formula C19H25FN4O3S and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID111681328
Molecular FormulaC19H25FN4O3S
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Name1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1ccccc1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C19H25FN4O3S/c1-15(27-17-8-6-7-16(20)13-17)14-23-19(21-2)22-11-12-24-28(25,26)18-9-4-3-5-10-18/h3-10,13,15,24H,11-12,14H2,1-2H3,(H2,21,22,23)
InChIKeyNBZHFNGKXSAFKL-UHFFFAOYSA-N
XLogP1.74
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.74
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'}

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Related Compounds

1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111681420
N-[2-(benzenesulfonamido)ethyl]-2-(3-fluorophenoxy)propanamide
CID 78852521
tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111682008
1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681123
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682004
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682003
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685456
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931
methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111681436
1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111678050
1-[3-(dimethylamino)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681479

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine (CID 111681328) is 1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine is C/N=C(/NCCNS(=O)(=O)c1ccccc1)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of 1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is NBZHFNGKXSAFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3S/c1-15(27-17-8-6-7-16(20)13-17)14-23-19(21-2)22-11-12-24-28(25,26)18-9-4-3-5-10-18/h3-10,13,15,24H,11-12,14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine has a molecular weight of 408.50 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111681328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).