1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine

C20H34N4O2S — CID 111943659

IUPAC1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
SMILESC/N=C(\NCCCC(C)C)NCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H34N4O2S/c1-17(2)8-7-13-22-20(21-3)23-16-18-11-14-24(15-12-18)27(25,26)19-9-5-4-6-10-19/h4-6,9-10,17-18H,7-8,11-16H2,1-3H3,(H2,21,22,23)
InChIKeyJOSUTPRQENXALM-UHFFFAOYSA-N
MW394.59 g/mol
LogP2.69
Rot. Bonds8

About 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine (PubChem CID 111943659) has the molecular formula C20H34N4O2S and a molecular weight of 394.59 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine.

Molecular Properties

Compound Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
PubChem CID111943659
Molecular FormulaC20H34N4O2S
Molecular Weight394.59 g/mol
Exact Mass394.24
IUPAC Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
SMILESC/N=C(\NCCCC(C)C)NCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H34N4O2S/c1-17(2)8-7-13-22-20(21-3)23-16-18-11-14-24(15-12-18)27(25,26)19-9-5-4-6-10-19/h4-6,9-10,17-18H,7-8,11-16H2,1-3H3,(H2,21,22,23)
InChIKeyJOSUTPRQENXALM-UHFFFAOYSA-N
XLogP2.69
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 52.69
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-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-pentylguanidine
CID 111128795
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204027
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199535
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001489
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391989
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine
CID 110930259
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171857
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636558
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359981
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410532
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131066
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179640

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine?
The IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine (CID 111943659) is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine.
What is the SMILES notation for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine?
The canonical SMILES for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine is C/N=C(\NCCCC(C)C)NCC1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine?
The InChIKey is JOSUTPRQENXALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S/c1-17(2)8-7-13-22-20(21-3)23-16-18-11-14-24(15-12-18)27(25,26)19-9-5-4-6-10-19/h4-6,9-10,17-18H,7-8,11-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine?
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine has a molecular weight of 394.59 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine is sourced from PubChem (CID 111943659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).