1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine

C25H30ClN5O4S — CID 85261465

About 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine

1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine (PubChem CID 85261465) has the molecular formula C25H30ClN5O4S and a molecular weight of 532.07 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine
• PubChem CID: 85261465
• Molecular Formula: C25H30ClN5O4S
• Molecular Weight: 532.07 g/mol
• Exact Mass: 531.17
• IUPAC Name: 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine
• SMILES: CC1CCN(S(=O)(=O)c2ccc3c(c2)C(/N=C(\NC#N)Nc2ccc(Cl)cc2)C(O)C(C)(C)O3)CC1
• InChI: InChI=1S/C25H30ClN5O4S/c1-16-10-12-31(13-11-16)36(33,34)19-8-9-21-20(14-19)22(23(32)25(2,3)35-21)30-24(28-15-27)29-18-6-4-17(26)5-7-18/h4-9,14,16,22-23,32H,10-13H2,1-3H3,(H2,28,29,30)
• InChIKey: PWSKFUFRRGNCKA-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 127.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.07
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine?

The IUPAC name of 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine (CID 85261465) is 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine.

What is the SMILES notation for 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine?

The canonical SMILES for 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine is CC1CCN(S(=O)(=O)c2ccc3c(c2)C(/N=C(\NC#N)Nc2ccc(Cl)cc2)C(O)C(C)(C)O3)CC1.

What is the InChIKey of 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine?

The InChIKey is PWSKFUFRRGNCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4S/c1-16-10-12-31(13-11-16)36(33,34)19-8-9-21-20(14-19)22(23(32)25(2,3)35-21)30-24(28-15-27)29-18-6-4-17(26)5-7-18/h4-9,14,16,22-23,32H,10-13H2,1-3H3,(H2,28,29,30).

What are the key properties of 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine?

1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine has a molecular weight of 532.07 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine is sourced from PubChem (CID 85261465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).