1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine

C26H21Cl2N3O2S — CID 142418354

IUPAC1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H21Cl2N3O2S/c27-21-11-7-19(8-12-21)24-15-6-18(16-25(24)20-9-13-22(28)14-10-20)17-30-26(29)31-34(32,33)23-4-2-1-3-5-23/h1-16H,17H2,(H3,29,30,31)
InChIKeyUFNINENVOFZIEO-UHFFFAOYSA-N
MW510.45 g/mol
LogP6.12
Rot. Bonds6

About 1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine

1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine (PubChem CID 142418354) has the molecular formula C26H21Cl2N3O2S and a molecular weight of 510.45 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine
PubChem CID142418354
Molecular FormulaC26H21Cl2N3O2S
Molecular Weight510.45 g/mol
Exact Mass509.07
IUPAC Name1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H21Cl2N3O2S/c27-21-11-7-19(8-12-21)24-15-6-18(16-25(24)20-9-13-22(28)14-10-20)17-30-26(29)31-34(32,33)23-4-2-1-3-5-23/h1-16H,17H2,(H3,29,30,31)
InChIKeyUFNINENVOFZIEO-UHFFFAOYSA-N
XLogP6.12
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine (CID 142418354) is 1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine?
The InChIKey is UFNINENVOFZIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O2S/c27-21-11-7-19(8-12-21)24-15-6-18(16-25(24)20-9-13-22(28)14-10-20)17-30-26(29)31-34(32,33)23-4-2-1-3-5-23/h1-16H,17H2,(H3,29,30,31).
What are the key properties of 1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine?
1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine has a molecular weight of 510.45 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine is sourced from PubChem (CID 142418354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).