1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine

C25H21ClN4O3S — CID 134227971

IUPAC1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(O)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H21ClN4O3S/c26-20-10-6-19(7-11-20)24-23(18-8-12-21(31)13-9-18)14-17(15-28-24)16-29-25(27)30-34(32,33)22-4-2-1-3-5-22/h1-15,31H,16H2,(H3,27,29,30)
InChIKeyRKIFZPAVOKACSM-UHFFFAOYSA-N
MW492.99 g/mol
LogP4.57
Rot. Bonds6

About 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine

1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine (PubChem CID 134227971) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine
PubChem CID134227971
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC Name1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(O)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H21ClN4O3S/c26-20-10-6-19(7-11-20)24-23(18-8-12-21(31)13-9-18)14-17(15-28-24)16-29-25(27)30-34(32,33)22-4-2-1-3-5-22/h1-15,31H,16H2,(H3,27,29,30)
InChIKeyRKIFZPAVOKACSM-UHFFFAOYSA-N
XLogP4.57
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine (CID 134227971) is 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine is N/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(O)cc2)c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine?
The InChIKey is RKIFZPAVOKACSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c26-20-10-6-19(7-11-20)24-23(18-8-12-21(31)13-9-18)14-17(15-28-24)16-29-25(27)30-34(32,33)22-4-2-1-3-5-22/h1-15,31H,16H2,(H3,27,29,30).
What are the key properties of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine?
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine has a molecular weight of 492.99 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 134227971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).