1,2-dicyclohexyl-1-(6-fluoro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonylguanidine

C35H39FN4O2S — CID 53496189

IUPAC1,2-dicyclohexyl-1-(6-fluoro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonylguanidine
SMILESCc1ccc(S(=O)(=O)N/C(=N\C2CCCCC2)N(c2nc(-c3ccccc3)cc3cc(F)ccc23)C2CCCCC2)cc1
InChIInChI=1S/C35H39FN4O2S/c1-25-17-20-31(21-18-25)43(41,42)39-35(37-29-13-7-3-8-14-29)40(30-15-9-4-10-16-30)34-32-22-19-28(36)23-27(32)24-33(38-34)26-11-5-2-6-12-26/h2,5-6,11-12,17-24,29-30H,3-4,7-10,13-16H2,1H3,(H,37,39)
InChIKeyCYADYLBKGAWZDY-UHFFFAOYSA-N
MW598.79 g/mol
LogP8.16
Rot. Bonds6

About 1,2-dicyclohexyl-1-(6-fluoro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonylguanidine

1,2-dicyclohexyl-1-(6-fluoro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonylguanidine (PubChem CID 53496189) has the molecular formula C35H39FN4O2S and a molecular weight of 598.79 g/mol. Its IUPAC name is 1,2-dicyclohexyl-1-(6-fluoro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonylguanidine.

Molecular Properties

Compound Name1,2-dicyclohexyl-1-(6-fluoro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonylguanidine
PubChem CID53496189
Molecular FormulaC35H39FN4O2S
Molecular Weight598.79 g/mol
Exact Mass598.28
IUPAC Name1,2-dicyclohexyl-1-(6-fluoro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonylguanidine
SMILESCc1ccc(S(=O)(=O)N/C(=N\C2CCCCC2)N(c2nc(-c3ccccc3)cc3cc(F)ccc23)C2CCCCC2)cc1
InChIInChI=1S/C35H39FN4O2S/c1-25-17-20-31(21-18-25)43(41,42)39-35(37-29-13-7-3-8-14-29)40(30-15-9-4-10-16-30)34-32-22-19-28(36)23-27(32)24-33(38-34)26-11-5-2-6-12-26/h2,5-6,11-12,17-24,29-30H,3-4,7-10,13-16H2,1H3,(H,37,39)
InChIKeyCYADYLBKGAWZDY-UHFFFAOYSA-N
XLogP8.16
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 58.16
H-Bond Donors ≤ 51
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 1,2-dicyclohexyl-1-(6-fluoro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonylguanidine?
The IUPAC name of 1,2-dicyclohexyl-1-(6-fluoro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonylguanidine (CID 53496189) is 1,2-dicyclohexyl-1-(6-fluoro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonylguanidine.
What is the SMILES notation for 1,2-dicyclohexyl-1-(6-fluoro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonylguanidine?
The canonical SMILES for 1,2-dicyclohexyl-1-(6-fluoro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonylguanidine is Cc1ccc(S(=O)(=O)N/C(=N\C2CCCCC2)N(c2nc(-c3ccccc3)cc3cc(F)ccc23)C2CCCCC2)cc1.
What is the InChIKey of 1,2-dicyclohexyl-1-(6-fluoro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonylguanidine?
The InChIKey is CYADYLBKGAWZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O2S/c1-25-17-20-31(21-18-25)43(41,42)39-35(37-29-13-7-3-8-14-29)40(30-15-9-4-10-16-30)34-32-22-19-28(36)23-27(32)24-33(38-34)26-11-5-2-6-12-26/h2,5-6,11-12,17-24,29-30H,3-4,7-10,13-16H2,1H3,(H,37,39).
What are the key properties of 1,2-dicyclohexyl-1-(6-fluoro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonylguanidine?
1,2-dicyclohexyl-1-(6-fluoro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonylguanidine has a molecular weight of 598.79 g/mol, XLogP of 8.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dicyclohexyl-1-(6-fluoro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonylguanidine is sourced from PubChem (CID 53496189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).