1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine

C18H32N4O2S — CID 111173165

IUPAC1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NC(C)CCCC(C)C
InChIInChI=1S/C18H32N4O2S/c1-5-20-18(22-15(4)8-6-7-14(2)3)21-13-16-9-11-17(12-10-16)25(19,23)24/h9-12,14-15H,5-8,13H2,1-4H3,(H2,19,23,24)(H2,20,21,22)
InChIKeyABFNUZNSLRTQKO-UHFFFAOYSA-N
MW368.55 g/mol
LogP2.60
Rot. Bonds9

About 1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine

1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 111173165) has the molecular formula C18H32N4O2S and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID111173165
Molecular FormulaC18H32N4O2S
Molecular Weight368.55 g/mol
Exact Mass368.22
IUPAC Name1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NC(C)CCCC(C)C
InChIInChI=1S/C18H32N4O2S/c1-5-20-18(22-15(4)8-6-7-14(2)3)21-13-16-9-11-17(12-10-16)25(19,23)24/h9-12,14-15H,5-8,13H2,1-4H3,(H2,19,23,24)(H2,20,21,22)
InChIKeyABFNUZNSLRTQKO-UHFFFAOYSA-N
XLogP2.60
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111203740
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111002083
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine
CID 111203764
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine
CID 111212457
1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111127714
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110998226
4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111203574
1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110978655
1-(6-methylheptan-2-yl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045053
1-ethyl-3-(7-methyloctyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111204637
N-[(2R)-6-methylheptan-2-yl]-3-(4-sulfamoylphenyl)propanamide
CID 32648505
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine (CID 111173165) is 1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NC(C)CCCC(C)C.
What is the InChIKey of 1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is ABFNUZNSLRTQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S/c1-5-20-18(22-15(4)8-6-7-14(2)3)21-13-16-9-11-17(12-10-16)25(19,23)24/h9-12,14-15H,5-8,13H2,1-4H3,(H2,19,23,24)(H2,20,21,22).
What are the key properties of 1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine?
1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 368.55 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111173165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).