2-methyl-1-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C12H21F3IN5O2S — CID 109473302

IUPAC2-methyl-1-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1ccn(C)c1)NCCC(F)(F)F.I
InChIInChI=1S/C12H20F3N5O2S.HI/c1-16-11(17-5-4-12(13,14)15)18-6-7-19-23(21,22)10-3-8-20(2)9-10;/h3,8-9,19H,4-7H2,1-2H3,(H2,16,17,18);1H
InChIKeyDDMPRIOAIUPLBA-UHFFFAOYSA-N
MW483.30 g/mol
LogP1.04
Rot. Bonds7

About 2-methyl-1-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473302) has the molecular formula C12H21F3IN5O2S and a molecular weight of 483.30 g/mol. Its IUPAC name is 2-methyl-1-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473302
Molecular FormulaC12H21F3IN5O2S
Molecular Weight483.30 g/mol
Exact Mass483.04
IUPAC Name2-methyl-1-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1ccn(C)c1)NCCC(F)(F)F.I
InChIInChI=1S/C12H20F3N5O2S.HI/c1-16-11(17-5-4-12(13,14)15)18-6-7-19-23(21,22)10-3-8-20(2)9-10;/h3,8-9,19H,4-7H2,1-2H3,(H2,16,17,18);1H
InChIKeyDDMPRIOAIUPLBA-UHFFFAOYSA-N
XLogP1.04
TPSA87.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.30
LogP ≤ 51.04
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473302) is 2-methyl-1-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCNS(=O)(=O)c1ccn(C)c1)NCCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is DDMPRIOAIUPLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5O2S.HI/c1-16-11(17-5-4-12(13,14)15)18-6-7-19-23(21,22)10-3-8-20(2)9-10;/h3,8-9,19H,4-7H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 483.30 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[(1-methylpyrrol-3-yl)sulfonylamino]ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).