2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-cyclopentylguanidine;hydroiodide

C18H29IN4O2S — CID 119121072

IUPAC2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-cyclopentylguanidine;hydroiodide
SMILESI.N/C(=N\CC1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CCCC1
InChIInChI=1S/C18H28N4O2S.HI/c19-18(21-16-6-4-5-7-16)20-14-15-10-12-22(13-11-15)25(23,24)17-8-2-1-3-9-17;/h1-3,8-9,15-16H,4-7,10-14H2,(H3,19,20,21);1H
InChIKeySPDSRNORDNMNQR-UHFFFAOYSA-N
MW492.43 g/mol
LogP2.55
Rot. Bonds5

About 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-cyclopentylguanidine;hydroiodide

2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-cyclopentylguanidine;hydroiodide (PubChem CID 119121072) has the molecular formula C18H29IN4O2S and a molecular weight of 492.43 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-cyclopentylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-cyclopentylguanidine;hydroiodide
PubChem CID119121072
Molecular FormulaC18H29IN4O2S
Molecular Weight492.43 g/mol
Exact Mass492.11
IUPAC Name2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-cyclopentylguanidine;hydroiodide
SMILESI.N/C(=N\CC1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CCCC1
InChIInChI=1S/C18H28N4O2S.HI/c19-18(21-16-6-4-5-7-16)20-14-15-10-12-22(13-11-15)25(23,24)17-8-2-1-3-9-17;/h1-3,8-9,15-16H,4-7,10-14H2,(H3,19,20,21);1H
InChIKeySPDSRNORDNMNQR-UHFFFAOYSA-N
XLogP2.55
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 52.55
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine
CID 110930257
1-cyclohexyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111094714
1-cyclohexyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560078
1-cyclohexyl-2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 119147709
(3S)-1-(benzenesulfonyl)-N-cycloheptylpiperidine-3-carboxamide
CID 39898448
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111091360
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine
CID 111228465
1-cyclobutyl-2-(cycloheptylmethyl)guanidine
CID 122097653
1-(benzenesulfonyl)-N-cyclopentylpiperidine-2-carboxamide
CID 51159553
1-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111084415
1-(benzenesulfonyl)piperidin-4-amine;hydrochloride
CID 53433554
1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
CID 111065129

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-cyclopentylguanidine;hydroiodide?
The IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-cyclopentylguanidine;hydroiodide (CID 119121072) is 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-cyclopentylguanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-cyclopentylguanidine;hydroiodide?
The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-cyclopentylguanidine;hydroiodide is I.N/C(=N\CC1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CCCC1.
What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-cyclopentylguanidine;hydroiodide?
The InChIKey is SPDSRNORDNMNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S.HI/c19-18(21-16-6-4-5-7-16)20-14-15-10-12-22(13-11-15)25(23,24)17-8-2-1-3-9-17;/h1-3,8-9,15-16H,4-7,10-14H2,(H3,19,20,21);1H.
What are the key properties of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-cyclopentylguanidine;hydroiodide?
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-cyclopentylguanidine;hydroiodide has a molecular weight of 492.43 g/mol, XLogP of 2.55, 5 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-cyclopentylguanidine;hydroiodide is sourced from PubChem (CID 119121072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).