1-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine

C17H21N5O6S — CID 154501307

IUPAC1-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine
SMILESCOc1cccc(C(=O)NNC(=NS(C)(=O)=O)Nc2c(OC)cccc2OC)n1
InChIInChI=1S/C17H21N5O6S/c1-26-12-8-6-9-13(27-2)15(12)19-17(22-29(4,24)25)21-20-16(23)11-7-5-10-14(18-11)28-3/h5-10H,1-4H3,(H,20,23)(H2,19,21,22)
InChIKeyBEDGLBITLAXPQN-UHFFFAOYSA-N
MW423.45 g/mol
LogP0.77
Rot. Bonds6

About 1-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine

1-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine (PubChem CID 154501307) has the molecular formula C17H21N5O6S and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine.

Molecular Properties

Compound Name1-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine
PubChem CID154501307
Molecular FormulaC17H21N5O6S
Molecular Weight423.45 g/mol
Exact Mass423.12
IUPAC Name1-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine
SMILESCOc1cccc(C(=O)NNC(=NS(C)(=O)=O)Nc2c(OC)cccc2OC)n1
InChIInChI=1S/C17H21N5O6S/c1-26-12-8-6-9-13(27-2)15(12)19-17(22-29(4,24)25)21-20-16(23)11-7-5-10-14(18-11)28-3/h5-10H,1-4H3,(H,20,23)(H2,19,21,22)
InChIKeyBEDGLBITLAXPQN-UHFFFAOYSA-N
XLogP0.77
TPSA140.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine?
The IUPAC name of 1-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine (CID 154501307) is 1-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine.
What is the SMILES notation for 1-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine?
The canonical SMILES for 1-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine is COc1cccc(C(=O)NNC(=NS(C)(=O)=O)Nc2c(OC)cccc2OC)n1.
What is the InChIKey of 1-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine?
The InChIKey is BEDGLBITLAXPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O6S/c1-26-12-8-6-9-13(27-2)15(12)19-17(22-29(4,24)25)21-20-16(23)11-7-5-10-14(18-11)28-3/h5-10H,1-4H3,(H,20,23)(H2,19,21,22).
What are the key properties of 1-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine?
1-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine has a molecular weight of 423.45 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine is sourced from PubChem (CID 154501307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).