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

C21H29N3O2S — CID 111948027

IUPAC1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)NCC(C)(C)c1ccccc1
InChIInChI=1S/C21H29N3O2S/c1-21(2,18-11-6-4-7-12-18)17-24-20(22-3)23-15-10-16-27(25,26)19-13-8-5-9-14-19/h4-9,11-14H,10,15-17H2,1-3H3,(H2,22,23,24)
InChIKeyOSXGUJMEIJOOFH-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.99
Rot. Bonds8

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

1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine (PubChem CID 111948027) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
PubChem CID111948027
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)NCC(C)(C)c1ccccc1
InChIInChI=1S/C21H29N3O2S/c1-21(2,18-11-6-4-7-12-18)17-24-20(22-3)23-15-10-16-27(25,26)19-13-8-5-9-14-19/h4-9,11-14H,10,15-17H2,1-3H3,(H2,22,23,24)
InChIKeyOSXGUJMEIJOOFH-UHFFFAOYSA-N
XLogP2.99
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.99
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'}

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Related Compounds

1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582278
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948049
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948754
1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974115
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628294
1-[4-(diethylamino)butyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111947792
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971458
2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide
CID 111928546
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(3-propan-2-yloxypropyl)guanidine
CID 111246773
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349064
1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161944
1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853032

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine (CID 111948027) is 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine is C/N=C(\NCCCS(=O)(=O)c1ccccc1)NCC(C)(C)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine?
The InChIKey is OSXGUJMEIJOOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-21(2,18-11-6-4-7-12-18)17-24-20(22-3)23-15-10-16-27(25,26)19-13-8-5-9-14-19/h4-9,11-14H,10,15-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine?
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine has a molecular weight of 387.55 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine is sourced from PubChem (CID 111948027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).