1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

C19H33N5O2S — CID 111415007

IUPAC1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1cc(C)ccc1C)NCCN1CCCCC1
InChIInChI=1S/C19H33N5O2S/c1-16-7-8-17(2)18(15-16)27(25,26)23-10-9-21-19(20-3)22-11-14-24-12-5-4-6-13-24/h7-8,15,23H,4-6,9-14H2,1-3H3,(H2,20,21,22)
InChIKeyMBCJRWQFJXJVEZ-UHFFFAOYSA-N
MW395.57 g/mol
LogP1.23
Rot. Bonds8

About 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111415007) has the molecular formula C19H33N5O2S and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111415007
Molecular FormulaC19H33N5O2S
Molecular Weight395.57 g/mol
Exact Mass395.24
IUPAC Name1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1cc(C)ccc1C)NCCN1CCCCC1
InChIInChI=1S/C19H33N5O2S/c1-16-7-8-17(2)18(15-16)27(25,26)23-10-9-21-19(20-3)22-11-14-24-12-5-4-6-13-24/h7-8,15,23H,4-6,9-14H2,1-3H3,(H2,20,21,22)
InChIKeyMBCJRWQFJXJVEZ-UHFFFAOYSA-N
XLogP1.23
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 51.23
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-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416173
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110980777
1-cyclopentyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide
CID 110990604
1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 110952970
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111279388
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416367
1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 111390579
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353458
5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide
CID 61242109
2-fluoro-5-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 47031499
1-[(2,5-difluorophenyl)methyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide
CID 111902050
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400454

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (CID 111415007) is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is C/N=C(/NCCNS(=O)(=O)c1cc(C)ccc1C)NCCN1CCCCC1.
What is the InChIKey of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is MBCJRWQFJXJVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2S/c1-16-7-8-17(2)18(15-16)27(25,26)23-10-9-21-19(20-3)22-11-14-24-12-5-4-6-13-24/h7-8,15,23H,4-6,9-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 395.57 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111415007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).