1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine

C19H26N4O2S — CID 110952970

IUPAC1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1cc(C)ccc1C)NCc1ccccc1
InChIInChI=1S/C19H26N4O2S/c1-15-9-10-16(2)18(13-15)26(24,25)23-12-11-21-19(20-3)22-14-17-7-5-4-6-8-17/h4-10,13,23H,11-12,14H2,1-3H3,(H2,20,21,22)
InChIKeyYEYSPXARQMVSGA-UHFFFAOYSA-N
MW374.51 g/mol
LogP1.95
Rot. Bonds7

About 1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine

1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine (PubChem CID 110952970) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
PubChem CID110952970
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1cc(C)ccc1C)NCc1ccccc1
InChIInChI=1S/C19H26N4O2S/c1-15-9-10-16(2)18(13-15)26(24,25)23-12-11-21-19(20-3)22-14-17-7-5-4-6-8-17/h4-10,13,23H,11-12,14H2,1-3H3,(H2,20,21,22)
InChIKeyYEYSPXARQMVSGA-UHFFFAOYSA-N
XLogP1.95
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552483
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110980777
1-[(2,5-difluorophenyl)methyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide
CID 111902050
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353458
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111243734
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415007
1-benzyl-3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 110952824
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111279388
N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]benzamide
CID 24663420
1-cyclopentyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide
CID 110990604
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400454
1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 111390579

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine (CID 110952970) is 1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine is C/N=C(/NCCNS(=O)(=O)c1cc(C)ccc1C)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine?
The InChIKey is YEYSPXARQMVSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-15-9-10-16(2)18(13-15)26(24,25)23-12-11-21-19(20-3)22-14-17-7-5-4-6-8-17/h4-10,13,23H,11-12,14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine?
1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine has a molecular weight of 374.51 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine is sourced from PubChem (CID 110952970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).