1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

C17H29N5O2S — CID 111326028

IUPAC1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESC/N=C(\NCCNS(C)(=O)=O)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C17H29N5O2S/c1-18-17(19-10-11-21-25(2,23)24)20-14-16(22-12-6-7-13-22)15-8-4-3-5-9-15/h3-5,8-9,16,21H,6-7,10-14H2,1-2H3,(H2,18,19,20)
InChIKeyJZCMHWJMUCRIIF-UHFFFAOYSA-N
MW367.52 g/mol
LogP0.54
Rot. Bonds8

About 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111326028) has the molecular formula C17H29N5O2S and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111326028
Molecular FormulaC17H29N5O2S
Molecular Weight367.52 g/mol
Exact Mass367.20
IUPAC Name1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESC/N=C(\NCCNS(C)(=O)=O)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C17H29N5O2S/c1-18-17(19-10-11-21-25(2,23)24)20-14-16(22-12-6-7-13-22)15-8-4-3-5-9-15/h3-5,8-9,16,21H,6-7,10-14H2,1-2H3,(H2,18,19,20)
InChIKeyJZCMHWJMUCRIIF-UHFFFAOYSA-N
XLogP0.54
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 50.54
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

1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111785017
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111785014
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326596
N-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide
CID 118765593
N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111326118
N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326225
2-cyclopentyl-N-[2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111325741
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326194
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111325934
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029813
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 110981972
methyl 7-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111326011

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (CID 111326028) is 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is C/N=C(\NCCNS(C)(=O)=O)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is JZCMHWJMUCRIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2S/c1-18-17(19-10-11-21-25(2,23)24)20-14-16(22-12-6-7-13-22)15-8-4-3-5-9-15/h3-5,8-9,16,21H,6-7,10-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 367.52 g/mol, XLogP of 0.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111326028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).