1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine

C17H27N3O2S — CID 110957518

IUPAC1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)NC1CCCCC1
InChIInChI=1S/C17H27N3O2S/c1-18-17(20-15-9-4-2-5-10-15)19-13-8-14-23(21,22)16-11-6-3-7-12-16/h3,6-7,11-12,15H,2,4-5,8-10,13-14H2,1H3,(H2,18,19,20)
InChIKeyPYJZCFMURUIKMD-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.35
Rot. Bonds6

About 1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine

1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine (PubChem CID 110957518) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine
PubChem CID110957518
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)NC1CCCCC1
InChIInChI=1S/C17H27N3O2S/c1-18-17(20-15-9-4-2-5-10-15)19-13-8-14-23(21,22)16-11-6-3-7-12-16/h3,6-7,11-12,15H,2,4-5,8-10,13-14H2,1H3,(H2,18,19,20)
InChIKeyPYJZCFMURUIKMD-UHFFFAOYSA-N
XLogP2.35
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.35
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-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318790
ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329658
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255544
1-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 110958583
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914616
1-[2-(benzylsulfamoyl)ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110957739
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386676
1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974115
1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 110990963
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628294
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370121
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407462

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine (CID 110957518) is 1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine is C/N=C(\NCCCS(=O)(=O)c1ccccc1)NC1CCCCC1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine?
The InChIKey is PYJZCFMURUIKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-18-17(20-15-9-4-2-5-10-15)19-13-8-14-23(21,22)16-11-6-3-7-12-16/h3,6-7,11-12,15H,2,4-5,8-10,13-14H2,1H3,(H2,18,19,20).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine?
1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine has a molecular weight of 337.49 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine is sourced from PubChem (CID 110957518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).