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

C20H35N5O2S — CID 111370825

IUPAC2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCCCC1C)NCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H35N5O2S/c1-17-8-10-19(11-9-17)28(26,27)24-14-13-23-20(21-3)22-12-6-16-25-15-5-4-7-18(25)2/h8-11,18,24H,4-7,12-16H2,1-3H3,(H2,21,22,23)
InChIKeyFFUZZLWCWKBKEA-UHFFFAOYSA-N
MW409.60 g/mol
LogP1.70
Rot. Bonds9

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

2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111370825) has the molecular formula C20H35N5O2S and a molecular weight of 409.60 g/mol. Its IUPAC name is 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111370825
Molecular FormulaC20H35N5O2S
Molecular Weight409.60 g/mol
Exact Mass409.25
IUPAC Name2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCCCC1C)NCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H35N5O2S/c1-17-8-10-19(11-9-17)28(26,27)24-14-13-23-20(21-3)22-12-6-16-25-15-5-4-7-18(25)2/h8-11,18,24H,4-7,12-16H2,1-3H3,(H2,21,22,23)
InChIKeyFFUZZLWCWKBKEA-UHFFFAOYSA-N
XLogP1.70
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 51.70
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-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370199
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416173
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370121
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371547
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111371039
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
4-[(4-methylphenyl)sulfamoyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 84975147
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111370100
2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111371125
3-[(4-fluorophenyl)sulfonylamino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide
CID 51221562
2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111370983
1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111222312

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111370825) is 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is C/N=C(\NCCCN1CCCCC1C)NCCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is FFUZZLWCWKBKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2S/c1-17-8-10-19(11-9-17)28(26,27)24-14-13-23-20(21-3)22-12-6-16-25-15-5-4-7-18(25)2/h8-11,18,24H,4-7,12-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 409.60 g/mol, XLogP of 1.70, 9 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-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111370825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).