1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

C16H23N5O2S — CID 111954175

IUPAC1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCCS(=O)(=O)c1ccccc1)NCc1ccnn1C
InChIInChI=1S/C16H23N5O2S/c1-17-16(19-13-14-9-11-20-21(14)2)18-10-6-12-24(22,23)15-7-4-3-5-8-15/h3-5,7-9,11H,6,10,12-13H2,1-2H3,(H2,17,18,19)
InChIKeyPWFHCVCGSRDROR-UHFFFAOYSA-N
MW349.46 g/mol
LogP0.95
Rot. Bonds7

About 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111954175) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111954175
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCCS(=O)(=O)c1ccccc1)NCc1ccnn1C
InChIInChI=1S/C16H23N5O2S/c1-17-16(19-13-14-9-11-20-21(14)2)18-10-6-12-24(22,23)15-7-4-3-5-8-15/h3-5,7-9,11H,6,10,12-13H2,1-2H3,(H2,17,18,19)
InChIKeyPWFHCVCGSRDROR-UHFFFAOYSA-N
XLogP0.95
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955706
N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111953806
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954261
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine
CID 111419587
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111129525
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705050
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111956222
1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974115
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111352916
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953898
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628294

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111954175) is 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is C/N=C(/NCCCS(=O)(=O)c1ccccc1)NCc1ccnn1C.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is PWFHCVCGSRDROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-17-16(19-13-14-9-11-20-21(14)2)18-10-6-12-24(22,23)15-7-4-3-5-8-15/h3-5,7-9,11H,6,10,12-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 349.46 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111954175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).