2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine

C20H32N4O3S — CID 111138357

IUPAC2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCC1CCCO1
InChIInChI=1S/C20H32N4O3S/c1-2-21-20(23-16-18-7-6-14-27-18)22-15-17-10-12-24(13-11-17)28(25,26)19-8-4-3-5-9-19/h3-5,8-9,17-18H,2,6-7,10-16H2,1H3,(H2,21,22,23)
InChIKeyHHOHYUNBUAFBMA-UHFFFAOYSA-N
MW408.57 g/mol
LogP1.82
Rot. Bonds7

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

2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111138357) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111138357
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCC1CCCO1
InChIInChI=1S/C20H32N4O3S/c1-2-21-20(23-16-18-7-6-14-27-18)22-15-17-10-12-24(13-11-17)28(25,26)19-8-4-3-5-9-19/h3-5,8-9,17-18H,2,6-7,10-16H2,1H3,(H2,21,22,23)
InChIKeyHHOHYUNBUAFBMA-UHFFFAOYSA-N
XLogP1.82
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 51.82
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'}

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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-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111262922
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46294822
2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137493
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005487
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111136824
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179640
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 86770911
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
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-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111361368
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139622

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine (CID 111138357) is 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCC1CCCO1.
What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is HHOHYUNBUAFBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-2-21-20(23-16-18-7-6-14-27-18)22-15-17-10-12-24(13-11-17)28(25,26)19-8-4-3-5-9-19/h3-5,8-9,17-18H,2,6-7,10-16H2,1H3,(H2,21,22,23).
What are the key properties of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine?
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 408.57 g/mol, XLogP of 1.82, 7 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-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111138357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).