1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C15H22IN5O2S2 — CID 111522203

IUPAC1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1ccccc1)NCc1ncc(C)s1.I
InChIInChI=1S/C15H21N5O2S2.HI/c1-12-10-18-14(23-12)11-19-15(16-2)17-8-9-20-24(21,22)13-6-4-3-5-7-13;/h3-7,10,20H,8-9,11H2,1-2H3,(H2,16,17,19);1H
InChIKeyBLSPTUPIVGNBKO-UHFFFAOYSA-N
MW495.41 g/mol
LogP1.71
Rot. Bonds7

About 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111522203) has the molecular formula C15H22IN5O2S2 and a molecular weight of 495.41 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111522203
Molecular FormulaC15H22IN5O2S2
Molecular Weight495.41 g/mol
Exact Mass495.03
IUPAC Name1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1ccccc1)NCc1ncc(C)s1.I
InChIInChI=1S/C15H21N5O2S2.HI/c1-12-10-18-14(23-12)11-19-15(16-2)17-8-9-20-24(21,22)13-6-4-3-5-7-13;/h3-7,10,20H,8-9,11H2,1-2H3,(H2,16,17,19);1H
InChIKeyBLSPTUPIVGNBKO-UHFFFAOYSA-N
XLogP1.71
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111534012
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525529
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111518102
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111517080
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955706
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706521
1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523374
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111523855
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517081
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine
CID 111523415
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111523478
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111522203) is 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCNS(=O)(=O)c1ccccc1)NCc1ncc(C)s1.I.
What is the InChIKey of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is BLSPTUPIVGNBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S2.HI/c1-12-10-18-14(23-12)11-19-15(16-2)17-8-9-20-24(21,22)13-6-4-3-5-7-13;/h3-7,10,20H,8-9,11H2,1-2H3,(H2,16,17,19);1H.
What are the key properties of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111522203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).