2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine

C21H29N5O2S — CID 111909281

IUPAC2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H29N5O2S/c1-17-8-10-20(11-9-17)29(27,28)24-14-13-23-21(22-2)25-18-12-15-26(16-18)19-6-4-3-5-7-19/h3-11,18,24H,12-16H2,1-2H3,(H2,22,23,25)
InChIKeyPCLAZNYZPXHTCH-UHFFFAOYSA-N
MW415.56 g/mol
LogP1.72
Rot. Bonds7

About 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine

2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111909281) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111909281
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H29N5O2S/c1-17-8-10-20(11-9-17)29(27,28)24-14-13-23-21(22-2)25-18-12-15-26(16-18)19-6-4-3-5-7-19/h3-11,18,24H,12-16H2,1-2H3,(H2,22,23,25)
InChIKeyPCLAZNYZPXHTCH-UHFFFAOYSA-N
XLogP1.72
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 51.72
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

2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316748
1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918333
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111909459
2-chloro-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111923312
tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111911081
ethyl 4-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327625
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909705
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923649
2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923326
1-(3-benzylsulfonylpropyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909372

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111909281) is 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine is C/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is PCLAZNYZPXHTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-17-8-10-20(11-9-17)29(27,28)24-14-13-23-21(22-2)25-18-12-15-26(16-18)19-6-4-3-5-7-19/h3-11,18,24H,12-16H2,1-2H3,(H2,22,23,25).
What are the key properties of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 415.56 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111909281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).