1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide

C23H38IN5O2S — CID 111919884

IUPAC1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C23H37N5O2S.HI/c1-24-23(26-20-13-14-27(18-20)21-7-5-6-8-21)25-17-19-11-15-28(16-12-19)31(29,30)22-9-3-2-4-10-22;/h2-4,9-10,19-21H,5-8,11-18H2,1H3,(H2,24,25,26);1H
InChIKeyNBTPELHKTBFDIX-UHFFFAOYSA-N
MW575.56 g/mol
LogP2.89
Rot. Bonds6

About 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide (PubChem CID 111919884) has the molecular formula C23H38IN5O2S and a molecular weight of 575.56 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
PubChem CID111919884
Molecular FormulaC23H38IN5O2S
Molecular Weight575.56 g/mol
Exact Mass575.18
IUPAC Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C23H37N5O2S.HI/c1-24-23(26-20-13-14-27(18-20)21-7-5-6-8-21)25-17-19-11-15-28(16-12-19)31(29,30)22-9-3-2-4-10-22;/h2-4,9-10,19-21H,5-8,11-18H2,1H3,(H2,24,25,26);1H
InChIKeyNBTPELHKTBFDIX-UHFFFAOYSA-N
XLogP2.89
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.56
LogP ≤ 52.89
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopentylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119150585
1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918333
1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109394139
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine
CID 110930259
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158534
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111919364
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204027
1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109393894
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-(3-methylbutan-2-yl)guanidine
CID 111001489
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111918331
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111919625

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide (CID 111919884) is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCC1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
The InChIKey is NBTPELHKTBFDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2S.HI/c1-24-23(26-20-13-14-27(18-20)21-7-5-6-8-21)25-17-19-11-15-28(16-12-19)31(29,30)22-9-3-2-4-10-22;/h2-4,9-10,19-21H,5-8,11-18H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide has a molecular weight of 575.56 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111919884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).