2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

C19H29IN4O4S — CID 111672041

IUPAC2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCC(C)(O)c1ccco1.I
InChIInChI=1S/C19H28N4O4S.HI/c1-5-20-18(22-14-19(2,24)17-7-6-12-27-17)21-13-15-8-10-16(11-9-15)28(25,26)23(3)4;/h6-12,24H,5,13-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyDTLYSGMJLQYLAS-UHFFFAOYSA-N
MW536.44 g/mol
LogP2.11
Rot. Bonds8

About 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (PubChem CID 111672041) has the molecular formula C19H29IN4O4S and a molecular weight of 536.44 g/mol. Its IUPAC name is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
PubChem CID111672041
Molecular FormulaC19H29IN4O4S
Molecular Weight536.44 g/mol
Exact Mass536.10
IUPAC Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCC(C)(O)c1ccco1.I
InChIInChI=1S/C19H28N4O4S.HI/c1-5-20-18(22-14-19(2,24)17-7-6-12-27-17)21-13-15-8-10-16(11-9-15)28(25,26)23(3)4;/h6-12,24H,5,13-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyDTLYSGMJLQYLAS-UHFFFAOYSA-N
XLogP2.11
TPSA107.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.44
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672042
2-benzyl-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111492847
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418882
4-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111672471
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511753
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111672857
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111672345
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111519354
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111671800
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672851
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 109417820
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848923

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (CID 111672041) is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCC(C)(O)c1ccco1.I.
What is the InChIKey of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?
The InChIKey is DTLYSGMJLQYLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S.HI/c1-5-20-18(22-14-19(2,24)17-7-6-12-27-17)21-13-15-8-10-16(11-9-15)28(25,26)23(3)4;/h6-12,24H,5,13-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide has a molecular weight of 536.44 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is sourced from PubChem (CID 111672041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).