1-cyclopropyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide

C14H23IN4O2S — CID 110029765

IUPAC1-cyclopropyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESCc1ccc(S(=O)(=O)NCC/N=C(\N)N(C)C2CC2)cc1.I
InChIInChI=1S/C14H22N4O2S.HI/c1-11-3-7-13(8-4-11)21(19,20)17-10-9-16-14(15)18(2)12-5-6-12;/h3-4,7-8,12,17H,5-6,9-10H2,1-2H3,(H2,15,16);1H
InChIKeySRZWUJFJJGXUDQ-UHFFFAOYSA-N
MW438.34 g/mol
LogP1.30
Rot. Bonds6

About 1-cyclopropyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide

1-cyclopropyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 110029765) has the molecular formula C14H23IN4O2S and a molecular weight of 438.34 g/mol. Its IUPAC name is 1-cyclopropyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
PubChem CID110029765
Molecular FormulaC14H23IN4O2S
Molecular Weight438.34 g/mol
Exact Mass438.06
IUPAC Name1-cyclopropyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESCc1ccc(S(=O)(=O)NCC/N=C(\N)N(C)C2CC2)cc1.I
InChIInChI=1S/C14H22N4O2S.HI/c1-11-3-7-13(8-4-11)21(19,20)17-10-9-16-14(15)18(2)12-5-6-12;/h3-4,7-8,12,17H,5-6,9-10H2,1-2H3,(H2,15,16);1H
InChIKeySRZWUJFJJGXUDQ-UHFFFAOYSA-N
XLogP1.30
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 110029765) is 1-cyclopropyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is Cc1ccc(S(=O)(=O)NCC/N=C(\N)N(C)C2CC2)cc1.I.
What is the InChIKey of 1-cyclopropyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The InChIKey is SRZWUJFJJGXUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S.HI/c1-11-3-7-13(8-4-11)21(19,20)17-10-9-16-14(15)18(2)12-5-6-12;/h3-4,7-8,12,17H,5-6,9-10H2,1-2H3,(H2,15,16);1H.
What are the key properties of 1-cyclopropyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
1-cyclopropyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 438.34 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110029765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).