1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine

C19H31N5O2S — CID 111918333

IUPAC1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
SMILESC/N=C(\NCCNS(=O)(=O)c1ccccc1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C19H31N5O2S/c1-20-19(23-16-11-14-24(15-16)17-7-5-6-8-17)21-12-13-22-27(25,26)18-9-3-2-4-10-18/h2-4,9-10,16-17,22H,5-8,11-15H2,1H3,(H2,20,21,23)
InChIKeyZASIAARCCWGHFI-UHFFFAOYSA-N
MW393.56 g/mol
LogP1.15
Rot. Bonds7

About 1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine

1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine (PubChem CID 111918333) has the molecular formula C19H31N5O2S and a molecular weight of 393.56 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
PubChem CID111918333
Molecular FormulaC19H31N5O2S
Molecular Weight393.56 g/mol
Exact Mass393.22
IUPAC Name1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
SMILESC/N=C(\NCCNS(=O)(=O)c1ccccc1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C19H31N5O2S/c1-20-19(23-16-11-14-24(15-16)17-7-5-6-8-17)21-12-13-22-27(25,26)18-9-3-2-4-10-18/h2-4,9-10,16-17,22H,5-8,11-15H2,1H3,(H2,20,21,23)
InChIKeyZASIAARCCWGHFI-UHFFFAOYSA-N
XLogP1.15
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111918331
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111919884
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111919381
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909281
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111919625
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111918842
3-(benzenesulfonamido)-N-[(3R)-1-cyclopropylpyrrolidin-3-yl]propanamide
CID 94694763
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111920103
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111918613
N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111919433
4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111919185
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111919867

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine?
The IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine (CID 111918333) is 1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine?
The canonical SMILES for 1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine is C/N=C(\NCCNS(=O)(=O)c1ccccc1)NC1CCN(C2CCCC2)C1.
What is the InChIKey of 1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine?
The InChIKey is ZASIAARCCWGHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2S/c1-20-19(23-16-11-14-24(15-16)17-7-5-6-8-17)21-12-13-22-27(25,26)18-9-3-2-4-10-18/h2-4,9-10,16-17,22H,5-8,11-15H2,1H3,(H2,20,21,23).
What are the key properties of 1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine?
1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine has a molecular weight of 393.56 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine is sourced from PubChem (CID 111918333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).