2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine

C22H31N5O2S — CID 111194482

IUPAC2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1ccccn1
InChIInChI=1S/C22H31N5O2S/c1-2-23-22(25-15-11-20-8-6-7-14-24-20)26-18-19-12-16-27(17-13-19)30(28,29)21-9-4-3-5-10-21/h3-10,14,19H,2,11-13,15-18H2,1H3,(H2,23,25,26)
InChIKeyKRNQVKGQHACMFW-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.28
Rot. Bonds8

About 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine

2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111194482) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111194482
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1ccccn1
InChIInChI=1S/C22H31N5O2S/c1-2-23-22(25-15-11-20-8-6-7-14-24-20)26-18-19-12-16-27(17-13-19)30(28,29)21-9-4-3-5-10-21/h3-10,14,19H,2,11-13,15-18H2,1H3,(H2,23,25,26)
InChIKeyKRNQVKGQHACMFW-UHFFFAOYSA-N
XLogP2.28
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-pyridin-2-ylethyl)guanidine 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-propylguanidine
CID 111228465
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
1-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192913
tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111194456
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111762423
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138357
1-ethyl-3-(2-phenylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111560063
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111262922
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968493
1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559727
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111194482) is 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine is CCN/C(=N\CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1ccccn1.
What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is KRNQVKGQHACMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-2-23-22(25-15-11-20-8-6-7-14-24-20)26-18-19-12-16-27(17-13-19)30(28,29)21-9-4-3-5-10-21/h3-10,14,19H,2,11-13,15-18H2,1H3,(H2,23,25,26).
What are the key properties of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 429.59 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111194482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).