1-amino-3-(3-methyl-4-pyridinyl)-2-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]guanidine

C26H26N6O2S — CID 123385633

IUPAC1-amino-3-(3-methyl-4-pyridinyl)-2-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]guanidine
SMILESCc1cnccc1N/C(=N/Cc1ccc(NS(=O)(=O)c2ccccc2-c2ccccc2)cc1)NN
InChIInChI=1S/C26H26N6O2S/c1-19-17-28-16-15-24(19)30-26(31-27)29-18-20-11-13-22(14-12-20)32-35(33,34)25-10-6-5-9-23(25)21-7-3-2-4-8-21/h2-17,32H,18,27H2,1H3,(H2,28,29,30,31)
InChIKeyTXEGUWCNEBQFFP-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.29
Rot. Bonds7

About 1-amino-3-(3-methyl-4-pyridinyl)-2-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]guanidine

1-amino-3-(3-methyl-4-pyridinyl)-2-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]guanidine (PubChem CID 123385633) has the molecular formula C26H26N6O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is 1-amino-3-(3-methyl-4-pyridinyl)-2-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-amino-3-(3-methyl-4-pyridinyl)-2-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]guanidine
PubChem CID123385633
Molecular FormulaC26H26N6O2S
Molecular Weight486.60 g/mol
Exact Mass486.18
IUPAC Name1-amino-3-(3-methyl-4-pyridinyl)-2-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]guanidine
SMILESCc1cnccc1N/C(=N/Cc1ccc(NS(=O)(=O)c2ccccc2-c2ccccc2)cc1)NN
InChIInChI=1S/C26H26N6O2S/c1-19-17-28-16-15-24(19)30-26(31-27)29-18-20-11-13-22(14-12-20)32-35(33,34)25-10-6-5-9-23(25)21-7-3-2-4-8-21/h2-17,32H,18,27H2,1H3,(H2,28,29,30,31)
InChIKeyTXEGUWCNEBQFFP-UHFFFAOYSA-N
XLogP4.29
TPSA121.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-methyl-4-pyridinyl)-2-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]guanidine?
The IUPAC name of 1-amino-3-(3-methyl-4-pyridinyl)-2-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]guanidine (CID 123385633) is 1-amino-3-(3-methyl-4-pyridinyl)-2-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]guanidine.
What is the SMILES notation for 1-amino-3-(3-methyl-4-pyridinyl)-2-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]guanidine?
The canonical SMILES for 1-amino-3-(3-methyl-4-pyridinyl)-2-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]guanidine is Cc1cnccc1N/C(=N/Cc1ccc(NS(=O)(=O)c2ccccc2-c2ccccc2)cc1)NN.
What is the InChIKey of 1-amino-3-(3-methyl-4-pyridinyl)-2-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]guanidine?
The InChIKey is TXEGUWCNEBQFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S/c1-19-17-28-16-15-24(19)30-26(31-27)29-18-20-11-13-22(14-12-20)32-35(33,34)25-10-6-5-9-23(25)21-7-3-2-4-8-21/h2-17,32H,18,27H2,1H3,(H2,28,29,30,31).
What are the key properties of 1-amino-3-(3-methyl-4-pyridinyl)-2-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]guanidine?
1-amino-3-(3-methyl-4-pyridinyl)-2-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]guanidine has a molecular weight of 486.60 g/mol, XLogP of 4.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-methyl-4-pyridinyl)-2-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]guanidine is sourced from PubChem (CID 123385633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).