1-cyano-2-[[4-(3-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

C21H19N5O3S — CID 56929641

IUPAC1-cyano-2-[[4-(3-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESCOc1cccc(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)c1
InChIInChI=1S/C21H19N5O3S/c1-29-18-3-2-4-20(13-18)30(27,28)19-7-5-16(6-8-19)14-24-21(25-15-22)26-17-9-11-23-12-10-17/h2-13H,14H2,1H3,(H2,23,24,25,26)
InChIKeyVUXIWQNSGBDGKP-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.96
Rot. Bonds6

About 1-cyano-2-[[4-(3-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[[4-(3-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 56929641) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-cyano-2-[[4-(3-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[[4-(3-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
PubChem CID56929641
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name1-cyano-2-[[4-(3-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESCOc1cccc(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)c1
InChIInChI=1S/C21H19N5O3S/c1-29-18-3-2-4-20(13-18)30(27,28)19-7-5-16(6-8-19)14-24-21(25-15-22)26-17-9-11-23-12-10-17/h2-13H,14H2,1H3,(H2,23,24,25,26)
InChIKeyVUXIWQNSGBDGKP-UHFFFAOYSA-N
XLogP2.96
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[4-(3-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[[4-(3-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (CID 56929641) is 1-cyano-2-[[4-(3-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[[4-(3-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[[4-(3-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is COc1cccc(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)c1.
What is the InChIKey of 1-cyano-2-[[4-(3-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is VUXIWQNSGBDGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-29-18-3-2-4-20(13-18)30(27,28)19-7-5-16(6-8-19)14-24-21(25-15-22)26-17-9-11-23-12-10-17/h2-13H,14H2,1H3,(H2,23,24,25,26).
What are the key properties of 1-cyano-2-[[4-(3-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[[4-(3-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 421.48 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[4-(3-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 56929641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).