2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine

C18H30N4O2S — CID 111228465

IUPAC2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine
SMILESCCCN/C(=N/CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCC
InChIInChI=1S/C18H30N4O2S/c1-3-12-20-18(19-4-2)21-15-16-10-13-22(14-11-16)25(23,24)17-8-6-5-7-9-17/h5-9,16H,3-4,10-15H2,1-2H3,(H2,19,20,21)
InChIKeyISVXXGXSYAHOCO-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.05
Rot. Bonds7

About 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine

2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine (PubChem CID 111228465) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine
PubChem CID111228465
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine
SMILESCCCN/C(=N/CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCC
InChIInChI=1S/C18H30N4O2S/c1-3-12-20-18(19-4-2)21-15-16-10-13-22(14-11-16)25(23,24)17-8-6-5-7-9-17/h5-9,16H,3-4,10-15H2,1-2H3,(H2,19,20,21)
InChIKeyISVXXGXSYAHOCO-UHFFFAOYSA-N
XLogP2.05
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005487
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111361368
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194482
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138357
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111262922
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179640
1-ethyl-3-(2-phenylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111560063
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine
CID 110930257
1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560170
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-pentylguanidine
CID 111128795
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182741
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402837

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine?
The IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine (CID 111228465) is 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine?
The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine is CCCN/C(=N/CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCC.
What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine?
The InChIKey is ISVXXGXSYAHOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-3-12-20-18(19-4-2)21-15-16-10-13-22(14-11-16)25(23,24)17-8-6-5-7-9-17/h5-9,16H,3-4,10-15H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine?
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine has a molecular weight of 366.53 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine is sourced from PubChem (CID 111228465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).