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

C24H24Cl2N4O2S — CID 134227711

IUPAC2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)C1CCCC1
InChIInChI=1S/C24H24Cl2N4O2S/c25-19-9-5-17(6-10-19)22-13-16(14-28-23(22)18-7-11-20(26)12-8-18)15-29-24(27)30-33(31,32)21-3-1-2-4-21/h5-14,21H,1-4,15H2,(H3,27,29,30)
InChIKeyLWOIYZCQQCOTOQ-UHFFFAOYSA-N
MW503.46 g/mol
LogP5.40
Rot. Bonds6

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

2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine (PubChem CID 134227711) has the molecular formula C24H24Cl2N4O2S and a molecular weight of 503.46 g/mol. Its IUPAC name is 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine.

Molecular Properties

Compound Name2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine
PubChem CID134227711
Molecular FormulaC24H24Cl2N4O2S
Molecular Weight503.46 g/mol
Exact Mass502.10
IUPAC Name2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)C1CCCC1
InChIInChI=1S/C24H24Cl2N4O2S/c25-19-9-5-17(6-10-19)22-13-16(14-28-23(22)18-7-11-20(26)12-8-18)15-29-24(27)30-33(31,32)21-3-1-2-4-21/h5-14,21H,1-4,15H2,(H3,27,29,30)
InChIKeyLWOIYZCQQCOTOQ-UHFFFAOYSA-N
XLogP5.40
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine?
The IUPAC name of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine (CID 134227711) is 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine.
What is the SMILES notation for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine?
The canonical SMILES for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine is N/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)C1CCCC1.
What is the InChIKey of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine?
The InChIKey is LWOIYZCQQCOTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O2S/c25-19-9-5-17(6-10-19)22-13-16(14-28-23(22)18-7-11-20(26)12-8-18)15-29-24(27)30-33(31,32)21-3-1-2-4-21/h5-14,21H,1-4,15H2,(H3,27,29,30).
What are the key properties of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine?
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine has a molecular weight of 503.46 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine is sourced from PubChem (CID 134227711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).