1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-3-hydroxyguanidine

C25H20Cl2N4O3S — CID 134227735

IUPAC1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-3-hydroxyguanidine
SMILESO=S(=O)(N/C(=N/Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NO)c1ccccc1
InChIInChI=1S/C25H20Cl2N4O3S/c26-20-10-6-18(7-11-20)23-14-17(15-28-24(23)19-8-12-21(27)13-9-19)16-29-25(30-32)31-35(33,34)22-4-2-1-3-5-22/h1-15,32H,16H2,(H2,29,30,31)
InChIKeyPZPLAEKHEVYRNY-UHFFFAOYSA-N
MW527.43 g/mol
LogP5.54
Rot. Bonds6

About 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-3-hydroxyguanidine

1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-3-hydroxyguanidine (PubChem CID 134227735) has the molecular formula C25H20Cl2N4O3S and a molecular weight of 527.43 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-3-hydroxyguanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-3-hydroxyguanidine
PubChem CID134227735
Molecular FormulaC25H20Cl2N4O3S
Molecular Weight527.43 g/mol
Exact Mass526.06
IUPAC Name1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-3-hydroxyguanidine
SMILESO=S(=O)(N/C(=N/Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NO)c1ccccc1
InChIInChI=1S/C25H20Cl2N4O3S/c26-20-10-6-18(7-11-20)23-14-17(15-28-24(23)19-8-12-21(27)13-9-19)16-29-25(30-32)31-35(33,34)22-4-2-1-3-5-22/h1-15,32H,16H2,(H2,29,30,31)
InChIKeyPZPLAEKHEVYRNY-UHFFFAOYSA-N
XLogP5.54
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 55.54
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-3-hydroxyguanidine?
The IUPAC name of 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-3-hydroxyguanidine (CID 134227735) is 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-3-hydroxyguanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-3-hydroxyguanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-3-hydroxyguanidine is O=S(=O)(N/C(=N/Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NO)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-3-hydroxyguanidine?
The InChIKey is PZPLAEKHEVYRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O3S/c26-20-10-6-18(7-11-20)23-14-17(15-28-24(23)19-8-12-21(27)13-9-19)16-29-25(30-32)31-35(33,34)22-4-2-1-3-5-22/h1-15,32H,16H2,(H2,29,30,31).
What are the key properties of 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-3-hydroxyguanidine?
1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-3-hydroxyguanidine has a molecular weight of 527.43 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-3-hydroxyguanidine is sourced from PubChem (CID 134227735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).