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

C26H22Cl2N4O3S — CID 134227813

IUPAC1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]guanidine
SMILESCOc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)cc1C/N=C(\N)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H22Cl2N4O3S/c1-35-25-19(16-30-26(29)32-36(33,34)22-5-3-2-4-6-22)15-23(17-7-11-20(27)12-8-17)24(31-25)18-9-13-21(28)14-10-18/h2-15H,16H2,1H3,(H3,29,30,32)
InChIKeyVHRSGMOSOHNHPP-UHFFFAOYSA-N
MW541.46 g/mol
LogP5.52
Rot. Bonds7

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

1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]guanidine (PubChem CID 134227813) has the molecular formula C26H22Cl2N4O3S and a molecular weight of 541.46 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]guanidine
PubChem CID134227813
Molecular FormulaC26H22Cl2N4O3S
Molecular Weight541.46 g/mol
Exact Mass540.08
IUPAC Name1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]guanidine
SMILESCOc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)cc1C/N=C(\N)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H22Cl2N4O3S/c1-35-25-19(16-30-26(29)32-36(33,34)22-5-3-2-4-6-22)15-23(17-7-11-20(27)12-8-17)24(31-25)18-9-13-21(28)14-10-18/h2-15H,16H2,1H3,(H3,29,30,32)
InChIKeyVHRSGMOSOHNHPP-UHFFFAOYSA-N
XLogP5.52
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.46
LogP ≤ 55.52
H-Bond Donors ≤ 52
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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Related Compounds

N-(amino(((5-(4-chlorophenyl)-6-(4-(trifluoromethoxy)phenyl)pyridin-3-yl)methyl)amino)methylene)benzenesulfonamide
CID 134227665
N-(amino(((6-(4-chlorophenyl)-5-(4-(trifluoromethoxy)phenyl)pyridin-3-yl)methyl)amino)methylene)benzenesulfonamide
CID 134228127
N-(amino(((5,6-bis(4-chlorophenyl)pyridin-3-yl)methyl)amino)methylene)-3-ethoxybenzenesulfonamide
CID 134227601
N-(amino(((5,6-bis(4-chlorophenyl)pyridin-3-yl)methyl)amino)methylene)-2-methoxybenzenesulfonamide
CID 134227638
N-(amino(((5,6-bis(4-chlorophenyl)pyridin-3-yl)methyl)amino)methylene)-3-methoxybenzenesulfonamide
CID 134227737
4-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 146206970
N-(amino(((6-(4-chlorophenyl)-5-(4-isopropoxyphenyl)pyridin-3-yl)methyl)amino)methylene)benzenesulfonamide
CID 134227610
4-[3-(4-Chlorophenyl)-6-methoxy-2-(trifluoromethyl)pyridin-4-yl]benzenesulfonamide
CID 23355263
4-[6-[(4-Chlorophenyl)methoxy]-5-cyano-2-(4-fluorophenyl)-3-pyridinyl]benzenesulfonamide
CID 70274028
2-[[5-(4-Chlorophenyl)-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-1-phenylsulfanylguanidine
CID 134227707
1-(Benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]guanidine
CID 134227838
2-[[6-(4-Chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine
CID 134227840

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]guanidine (CID 134227813) is 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]guanidine is COc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)cc1C/N=C(\N)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]guanidine?
The InChIKey is VHRSGMOSOHNHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O3S/c1-35-25-19(16-30-26(29)32-36(33,34)22-5-3-2-4-6-22)15-23(17-7-11-20(27)12-8-17)24(31-25)18-9-13-21(28)14-10-18/h2-15H,16H2,1H3,(H3,29,30,32).
What are the key properties of 1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]guanidine?
1-(benzenesulfonyl)-2-[[5,6-bis(4-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]guanidine has a molecular weight of 541.46 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 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)-2-methoxy-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 134227813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).