1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C16H22ClIN4O2S2 — CID 111897264

IUPAC1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1cccc(Cl)c1)NCc1ccc(C)s1.I
InChIInChI=1S/C16H21ClN4O2S2.HI/c1-12-6-7-14(24-12)11-20-16(18-2)19-8-9-21-25(22,23)15-5-3-4-13(17)10-15;/h3-7,10,21H,8-9,11H2,1-2H3,(H2,18,19,20);1H
InChIKeyJGEGECIPSRSZLG-UHFFFAOYSA-N
MW528.87 g/mol
LogP2.97
Rot. Bonds7

About 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111897264) has the molecular formula C16H22ClIN4O2S2 and a molecular weight of 528.87 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111897264
Molecular FormulaC16H22ClIN4O2S2
Molecular Weight528.87 g/mol
Exact Mass527.99
IUPAC Name1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1cccc(Cl)c1)NCc1ccc(C)s1.I
InChIInChI=1S/C16H21ClN4O2S2.HI/c1-12-6-7-14(24-12)11-20-16(18-2)19-8-9-21-25(22,23)15-5-3-4-13(17)10-15;/h3-7,10,21H,8-9,11H2,1-2H3,(H2,18,19,20);1H
InChIKeyJGEGECIPSRSZLG-UHFFFAOYSA-N
XLogP2.97
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.87
LogP ≤ 52.97
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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Related Compounds

1-benzyl-3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 110952824
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231229
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894153
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111957312
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110957505
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898769
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111710031
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391738
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391739
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642765
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111831142
2,2-dimethyl-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111899090

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111897264) is 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCNS(=O)(=O)c1cccc(Cl)c1)NCc1ccc(C)s1.I.
What is the InChIKey of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is JGEGECIPSRSZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2S2.HI/c1-12-6-7-14(24-12)11-20-16(18-2)19-8-9-21-25(22,23)15-5-3-4-13(17)10-15;/h3-7,10,21H,8-9,11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 528.87 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111897264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).