1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

C13H23N5O2S — CID 116514314

IUPAC1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCC(C)C/N=C(\NN)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H23N5O2S/c1-10(2)9-17-13(18-14)16-8-7-11-3-5-12(6-4-11)21(15,19)20/h3-6,10H,7-9,14H2,1-2H3,(H2,15,19,20)(H2,16,17,18)
InChIKeyOMVBQAQODYWMKC-UHFFFAOYSA-N
MW313.43 g/mol
LogP-0.06
Rot. Bonds6

About 1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 116514314) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID116514314
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Name1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCC(C)C/N=C(\NN)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H23N5O2S/c1-10(2)9-17-13(18-14)16-8-7-11-3-5-12(6-4-11)21(15,19)20/h3-6,10H,7-9,14H2,1-2H3,(H2,15,19,20)(H2,16,17,18)
InChIKeyOMVBQAQODYWMKC-UHFFFAOYSA-N
XLogP-0.06
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 116511628
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111248775
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111659963
1-amino-3-(2-methoxyethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 116511985
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111970785
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111683358
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111170022
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111692469
2-methyl-1-(1-phenylethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 110948985

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 116514314) is 1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is CC(C)C/N=C(\NN)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is OMVBQAQODYWMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-10(2)9-17-13(18-14)16-8-7-11-3-5-12(6-4-11)21(15,19)20/h3-6,10H,7-9,14H2,1-2H3,(H2,15,19,20)(H2,16,17,18).
What are the key properties of 1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 313.43 g/mol, XLogP of -0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2-methylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 116514314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).