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

C26H22ClFN4O3S — CID 153418734

IUPAC1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[3-fluoro-4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(CO)c(F)c2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H22ClFN4O3S/c27-21-10-8-18(9-11-21)25-23(19-6-7-20(16-33)24(28)13-19)12-17(14-30-25)15-31-26(29)32-36(34,35)22-4-2-1-3-5-22/h1-14,33H,15-16H2,(H3,29,31,32)
InChIKeyXGMKGIXOOFABMX-UHFFFAOYSA-N
MW525.01 g/mol
LogP4.49
Rot. Bonds7

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

1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[3-fluoro-4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine (PubChem CID 153418734) has the molecular formula C26H22ClFN4O3S and a molecular weight of 525.01 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[3-fluoro-4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[3-fluoro-4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine
PubChem CID153418734
Molecular FormulaC26H22ClFN4O3S
Molecular Weight525.01 g/mol
Exact Mass524.11
IUPAC Name1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[3-fluoro-4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(CO)c(F)c2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H22ClFN4O3S/c27-21-10-8-18(9-11-21)25-23(19-6-7-20(16-33)24(28)13-19)12-17(14-30-25)15-31-26(29)32-36(34,35)22-4-2-1-3-5-22/h1-14,33H,15-16H2,(H3,29,31,32)
InChIKeyXGMKGIXOOFABMX-UHFFFAOYSA-N
XLogP4.49
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.01
LogP ≤ 54.49
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-[3-fluoro-4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[3-fluoro-4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine (CID 153418734) is 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[3-fluoro-4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[3-fluoro-4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[3-fluoro-4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine is N/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(CO)c(F)c2)c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[3-fluoro-4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine?
The InChIKey is XGMKGIXOOFABMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O3S/c27-21-10-8-18(9-11-21)25-23(19-6-7-20(16-33)24(28)13-19)12-17(14-30-25)15-31-26(29)32-36(34,35)22-4-2-1-3-5-22/h1-14,33H,15-16H2,(H3,29,31,32).
What are the key properties of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[3-fluoro-4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine?
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[3-fluoro-4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine has a molecular weight of 525.01 g/mol, XLogP of 4.49, 7 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-[3-fluoro-4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 153418734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).