2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide

C21H29ClIN3O2S — CID 111196747

IUPAC2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C21H28ClN3O2S.HI/c1-2-23-21(25-15-13-18-9-11-20(22)12-10-18)24-14-6-16-28(26,27)17-19-7-4-3-5-8-19;/h3-5,7-12H,2,6,13-17H2,1H3,(H2,23,24,25);1H
InChIKeyWOCUSZNCDTVDNT-UHFFFAOYSA-N
MW549.91 g/mol
LogP4.06
Rot. Bonds10

About 2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide

2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111196747) has the molecular formula C21H29ClIN3O2S and a molecular weight of 549.91 g/mol. Its IUPAC name is 2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111196747
Molecular FormulaC21H29ClIN3O2S
Molecular Weight549.91 g/mol
Exact Mass549.07
IUPAC Name2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C21H28ClN3O2S.HI/c1-2-23-21(25-15-13-18-9-11-20(22)12-10-18)24-14-6-16-28(26,27)17-19-7-4-3-5-8-19;/h3-5,7-12H,2,6,13-17H2,1H3,(H2,23,24,25);1H
InChIKeyWOCUSZNCDTVDNT-UHFFFAOYSA-N
XLogP4.06
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.91
LogP ≤ 54.06
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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Related Compounds

2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine
CID 111882247
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111196936
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941561
3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942020
2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111247879
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111196350
3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942021
2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971733
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111196653
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187964
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111196445
1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111196363

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide (CID 111196747) is 2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCc1ccc(Cl)cc1.I.
What is the InChIKey of 2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is WOCUSZNCDTVDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2S.HI/c1-2-23-21(25-15-13-18-9-11-20(22)12-10-18)24-14-6-16-28(26,27)17-19-7-4-3-5-8-19;/h3-5,7-12H,2,6,13-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 549.91 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111196747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).